Molecule SMILES: CCC12CC1CC(=O)O2
Rotational constants A, B, C (GHz): 2.95707, 1.30405, 1.03717
Dipole moment mu (Debye): 4.1391
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1201.0393
Zero-point vibrational energy (Hartree): 0.159209
Internal energy at 0 K (Hartree): -423.070065
Internal energy at 298.15 K (Hartree): -423.061693
Enthalpy at 298.15 K (Hartree): -423.060749
Free energy at 298.15 K (Hartree): -423.103208
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1889.2871544571
Atomization energy at 298.15 K (kcal/mol): -1900.9205438081
Atomization enthalpy at 298.15 K (kcal/mol): -1911.589451826
Atomization free energy at 298.15 K (kcal/mol): -1760.5737633951