Molecule SMILES: Cc1c(n[nH]n1)CC=O
Rotational constants A, B, C (GHz): 2.97952, 1.2274, 0.9488
Dipole moment mu (Debye): 2.0309
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1202.1127
Zero-point vibrational energy (Hartree): 0.12441
Internal energy at 0 K (Hartree): -434.090081
Internal energy at 298.15 K (Hartree): -434.08136
Enthalpy at 298.15 K (Hartree): -434.080416
Free energy at 298.15 K (Hartree): -434.125024
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1592.710713332
Atomization energy at 298.15 K (kcal/mol): -1601.458188792
Atomization enthalpy at 298.15 K (kcal/mol): -1610.348108795
Atomization free energy at 298.15 K (kcal/mol): -1484.514984043