Molecule SMILES: COC(=O)C1CC1C
Rotational constants A, B, C (GHz): 4.27869, 1.26322, 1.16892
Dipole moment mu (Debye): 1.4741
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1107.6995
Zero-point vibrational energy (Hartree): 0.152756
Internal energy at 0 K (Hartree): -384.969525
Internal energy at 298.15 K (Hartree): -384.960725
Enthalpy at 298.15 K (Hartree): -384.95978
Free energy at 298.15 K (Hartree): -385.003212
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1730.045450545
Atomization energy at 298.15 K (kcal/mol): -1740.5210857911
Atomization enthalpy at 298.15 K (kcal/mol): -1750.596997804
Atomization free energy at 298.15 K (kcal/mol): -1610.800542784