Molecule SMILES: Cc1c(c[nH]n1)CC=O
Rotational constants A, B, C (GHz): 2.9973, 1.19646, 0.93433
Dipole moment mu (Debye): 3.8908
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1231.7765
Zero-point vibrational energy (Hartree): 0.135906
Internal energy at 0 K (Hartree): -418.045877
Internal energy at 298.15 K (Hartree): -418.037008
Enthalpy at 298.15 K (Hartree): -418.036064
Free energy at 298.15 K (Hartree): -418.080691
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1713.57647684
Atomization energy at 298.15 K (kcal/mol): -1723.1202612211
Atomization enthalpy at 298.15 K (kcal/mol): -1732.603177229
Atomization free energy at 298.15 K (kcal/mol): -1598.922424923