Molecule SMILES: CC12CC1(CO)OCO2
Rotational constants A, B, C (GHz): 2.54354, 1.47485, 1.12582
Dipole moment mu (Debye): 0.9444
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1130.8936
Zero-point vibrational energy (Hartree): 0.158121
Internal energy at 0 K (Hartree): -460.138549
Internal energy at 298.15 K (Hartree): -460.129664
Enthalpy at 298.15 K (Hartree): -460.12872
Free energy at 298.15 K (Hartree): -460.172032
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1795.5856280501
Atomization energy at 298.15 K (kcal/mol): -1806.896477775
Atomization enthalpy at 298.15 K (kcal/mol): -1817.5653857931
Atomization free energy at 298.15 K (kcal/mol): -1666.8295663761