Molecule SMILES: CC1(CO)CC2CC12O
Rotational constants A, B, C (GHz): 2.55062, 1.32055, 1.2201
Dipole moment mu (Debye): 1.1492
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1153.7302
Zero-point vibrational energy (Hartree): 0.180751
Internal energy at 0 K (Hartree): -424.189709
Internal energy at 298.15 K (Hartree): -424.18015
Enthalpy at 298.15 K (Hartree): -424.179205
Free energy at 298.15 K (Hartree): -424.223261
Heat capacity at 298.15 K (cal/mol K): 36.946
Atomization energy at 0 K (kcal/mol): -1964.0222213391
Atomization energy at 298.15 K (kcal/mol): -1976.6878629951
Atomization enthalpy at 298.15 K (kcal/mol): -1988.542135514
Atomization free energy at 298.15 K (kcal/mol): -1822.194519686