Molecule SMILES: CC12CC1(OCO2)C=O
Rotational constants A, B, C (GHz): 2.66419, 1.64236, 1.24446
Dipole moment mu (Debye): 2.0419
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1021.9048
Zero-point vibrational energy (Hartree): 0.134287
Internal energy at 0 K (Hartree): -458.955714
Internal energy at 298.15 K (Hartree): -458.9475
Enthalpy at 298.15 K (Hartree): -458.946556
Free energy at 298.15 K (Hartree): -458.988205
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1681.1976399491
Atomization energy at 298.15 K (kcal/mol): -1691.152442725
Atomization enthalpy at 298.15 K (kcal/mol): -1700.635358733
Atomization free energy at 298.15 K (kcal/mol): -1565.190051119