Molecule SMILES: CC1CC2C(O)C12CO
Rotational constants A, B, C (GHz): 2.04528, 1.42328, 1.27352
Dipole moment mu (Debye): 2.5802
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1160.5577
Zero-point vibrational energy (Hartree): 0.181643
Internal energy at 0 K (Hartree): -424.189769
Internal energy at 298.15 K (Hartree): -424.180225
Enthalpy at 298.15 K (Hartree): -424.179281
Free energy at 298.15 K (Hartree): -424.22373
Heat capacity at 298.15 K (cal/mol K): 36.243
Atomization energy at 0 K (kcal/mol): -1964.0598718791
Atomization energy at 298.15 K (kcal/mol): -1976.7349261701
Atomization enthalpy at 298.15 K (kcal/mol): -1988.589826198
Atomization free energy at 298.15 K (kcal/mol): -1822.488821407