Molecule SMILES: CCC1CC1C(C)C=O
Rotational constants A, B, C (GHz): 2.78505, 0.84534, 0.77005
Dipole moment mu (Debye): 2.8272
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1623.1973
Zero-point vibrational energy (Hartree): 0.203167
Internal energy at 0 K (Hartree): -388.295915
Internal energy at 298.15 K (Hartree): -388.285154
Enthalpy at 298.15 K (Hartree): -388.28421
Free energy at 298.15 K (Hartree): -388.332809
Heat capacity at 298.15 K (cal/mol K): 38.456
Atomization energy at 0 K (kcal/mol): -2167.000675042
Atomization energy at 298.15 K (kcal/mol): -2180.6897838771
Atomization enthalpy at 298.15 K (kcal/mol): -2193.730675915
Atomization free energy at 298.15 K (kcal/mol): -2014.1551703671