Molecule SMILES: CC12CC1C(CC=O)O2
Rotational constants A, B, C (GHz): 4.51493, 0.8744, 0.80444
Dipole moment mu (Debye): 3.8346
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1444.7477
Zero-point vibrational energy (Hartree): 0.156802
Internal energy at 0 K (Hartree): -422.998664
Internal energy at 298.15 K (Hartree): -422.989599
Enthalpy at 298.15 K (Hartree): -422.988655
Free energy at 298.15 K (Hartree): -423.03335
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1844.4823843481
Atomization energy at 298.15 K (kcal/mol): -1855.6809099621
Atomization enthalpy at 298.15 K (kcal/mol): -1866.34981798
Atomization free energy at 298.15 K (kcal/mol): -1716.7372396731