Molecule SMILES: O=COC1C2CC1C2
Rotational constants A, B, C (GHz): 6.60884, 1.16519, 1.12207
Dipole moment mu (Debye): 3.9491
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1063.2457
Zero-point vibrational energy (Hartree): 0.13103
Internal energy at 0 K (Hartree): -383.709001
Internal energy at 298.15 K (Hartree): -383.702064
Enthalpy at 298.15 K (Hartree): -383.701119
Free energy at 298.15 K (Hartree): -383.741347
Heat capacity at 298.15 K (cal/mol K): 25.559
Atomization energy at 0 K (kcal/mol): -1566.906915743
Atomization energy at 298.15 K (kcal/mol): -1576.774494768
Atomization enthalpy at 298.15 K (kcal/mol): -1585.664414771
Atomization free energy at 298.15 K (kcal/mol): -1460.191480185