Molecule SMILES: OC12CC1C(=O)CCC2
Rotational constants A, B, C (GHz): 2.5092, 1.52344, 1.14593
Dipole moment mu (Debye): 4.2721
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1107.3339
Zero-point vibrational energy (Hartree): 0.159974
Internal energy at 0 K (Hartree): -423.047064
Internal energy at 298.15 K (Hartree): -423.038906
Enthalpy at 298.15 K (Hartree): -423.037962
Free energy at 298.15 K (Hartree): -423.079595
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1874.853819948
Atomization energy at 298.15 K (kcal/mol): -1886.621496225
Atomization enthalpy at 298.15 K (kcal/mol): -1897.290404243
Atomization free energy at 298.15 K (kcal/mol): -1745.756393378