Molecule SMILES: OC1C2CC1C21CO1
Rotational constants A, B, C (GHz): 5.0466, 1.61986, 1.45484
Dipole moment mu (Debye): 0.3926
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 869.7515
Zero-point vibrational energy (Hartree): 0.130486
Internal energy at 0 K (Hartree): -383.651076
Internal energy at 298.15 K (Hartree): -383.644337
Enthalpy at 298.15 K (Hartree): -383.643392
Free energy at 298.15 K (Hartree): -383.681613
Heat capacity at 298.15 K (cal/mol K): 26.846
Atomization energy at 0 K (kcal/mol): -1530.558456918
Atomization energy at 298.15 K (kcal/mol): -1540.5502827251
Atomization enthalpy at 298.15 K (kcal/mol): -1549.440202728
Atomization free energy at 298.15 K (kcal/mol): -1422.707857579