Molecule SMILES: CC1C2COCC12CO
Rotational constants A, B, C (GHz): 2.45769, 1.3524, 1.17639
Dipole moment mu (Debye): 2.5699
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1172.794
Zero-point vibrational energy (Hartree): 0.182896
Internal energy at 0 K (Hartree): -424.213305
Internal energy at 298.15 K (Hartree): -424.204191
Enthalpy at 298.15 K (Hartree): -424.203247
Free energy at 298.15 K (Hartree): -424.246978
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1978.8289237031
Atomization energy at 298.15 K (kcal/mol): -1991.773806864
Atomization enthalpy at 298.15 K (kcal/mol): -2003.628706892
Atomization free energy at 298.15 K (kcal/mol): -1837.077150639