Molecule SMILES: CC1CC1C1(CO)CO1
Rotational constants A, B, C (GHz): 2.64032, 1.12309, 1.05709
Dipole moment mu (Debye): 2.0993
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1277.1459
Zero-point vibrational energy (Hartree): 0.181237
Internal energy at 0 K (Hartree): -424.186954
Internal energy at 298.15 K (Hartree): -424.177493
Enthalpy at 298.15 K (Hartree): -424.176549
Free energy at 298.15 K (Hartree): -424.22181
Heat capacity at 298.15 K (cal/mol K): 35.735
Atomization energy at 0 K (kcal/mol): -1962.2934340441
Atomization energy at 298.15 K (kcal/mol): -1975.0205715821
Atomization enthalpy at 298.15 K (kcal/mol): -1986.8754716101
Atomization free energy at 298.15 K (kcal/mol): -1821.2840041271