Molecule SMILES: CC1(C=O)C2CCC12O
Rotational constants A, B, C (GHz): 2.66255, 1.41156, 1.14243
Dipole moment mu (Debye): 2.9613
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1127.1025
Zero-point vibrational energy (Hartree): 0.157322
Internal energy at 0 K (Hartree): -423.007327
Internal energy at 298.15 K (Hartree): -422.998276
Enthalpy at 298.15 K (Hartree): -422.997332
Free energy at 298.15 K (Hartree): -423.040715
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1849.918494815
Atomization energy at 298.15 K (kcal/mol): -1861.125805555
Atomization enthalpy at 298.15 K (kcal/mol): -1871.794713573
Atomization free energy at 298.15 K (kcal/mol): -1721.358843458