Molecule SMILES: CC1(C)OCC1C=O
Rotational constants A, B, C (GHz): 3.0091, 1.5979, 1.38613
Dipole moment mu (Debye): 1.2335
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 979.1119
Zero-point vibrational energy (Hartree): 0.15103
Internal energy at 0 K (Hartree): -384.938094
Internal energy at 298.15 K (Hartree): -384.929328
Enthalpy at 298.15 K (Hartree): -384.928384
Free energy at 298.15 K (Hartree): -384.972108
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1710.322215166
Atomization energy at 298.15 K (kcal/mol): -1720.819185718
Atomization enthalpy at 298.15 K (kcal/mol): -1730.89572524
Atomization free energy at 298.15 K (kcal/mol): -1591.282502848