Molecule SMILES: CC1CC2OC(=O)C12C
Rotational constants A, B, C (GHz): 2.0339, 1.62412, 1.57509
Dipole moment mu (Debye): 4.1005
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1036.5981
Zero-point vibrational energy (Hartree): 0.1585
Internal energy at 0 K (Hartree): -423.051107
Internal energy at 298.15 K (Hartree): -423.042414
Enthalpy at 298.15 K (Hartree): -423.04147
Free energy at 298.15 K (Hartree): -423.084285
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1877.3908388351
Atomization energy at 298.15 K (kcal/mol): -1888.822797797
Atomization enthalpy at 298.15 K (kcal/mol): -1899.4917058151
Atomization free energy at 298.15 K (kcal/mol): -1748.6994105881