Molecule SMILES: CC1CC1CC=O
Rotational constants A, B, C (GHz): 6.57686, 1.30051, 1.18578
Dipole moment mu (Debye): 2.9462
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1008.4053
Zero-point vibrational energy (Hartree): 0.146821
Internal energy at 0 K (Hartree): -309.71775
Internal energy at 298.15 K (Hartree): -309.709804
Enthalpy at 298.15 K (Hartree): -309.70886
Free energy at 298.15 K (Hartree): -309.750545
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1612.5782757811
Atomization energy at 298.15 K (kcal/mol): -1622.7012509691
Atomization enthalpy at 298.15 K (kcal/mol): -1632.185421995
Atomization free energy at 298.15 K (kcal/mol): -1502.156772069