Molecule SMILES: c1c[nH]c2c1C(=O)CC2
Rotational constants A, B, C (GHz): 3.11957, 1.62724, 1.08368
Dipole moment mu (Debye): 5.6049
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1054.1515
Zero-point vibrational energy (Hartree): 0.127829
Internal energy at 0 K (Hartree): -400.822767
Internal energy at 298.15 K (Hartree): -400.815775
Enthalpy at 298.15 K (Hartree): -400.81483
Free energy at 298.15 K (Hartree): -400.854337
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1722.5197351081
Atomization energy at 298.15 K (kcal/mol): -1732.3534286471
Atomization enthalpy at 298.15 K (kcal/mol): -1741.242721141
Atomization free energy at 298.15 K (kcal/mol): -1612.8236318001