Molecule SMILES: CCC1(C)CC1C=O
Rotational constants A, B, C (GHz): 3.34245, 1.24261, 1.09458
Dipole moment mu (Debye): 3.4055
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1175.0779
Zero-point vibrational energy (Hartree): 0.175001
Internal energy at 0 K (Hartree): -349.013819
Internal energy at 298.15 K (Hartree): -349.004617
Enthalpy at 298.15 K (Hartree): -349.003673
Free energy at 298.15 K (Hartree): -349.04758
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1894.1735670401
Atomization energy at 298.15 K (kcal/mol): -1906.1746766651
Atomization enthalpy at 298.15 K (kcal/mol): -1917.437208197
Atomization free energy at 298.15 K (kcal/mol): -1761.860156845