Molecule SMILES: COC1C2CC1C21CO1
Rotational constants A, B, C (GHz): 4.25328, 1.07896, 0.99883
Dipole moment mu (Debye): 2.2248
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1239.1174
Zero-point vibrational energy (Hartree): 0.158669
Internal energy at 0 K (Hartree): -422.931849
Internal energy at 298.15 K (Hartree): -422.923731
Enthalpy at 298.15 K (Hartree): -422.922787
Free energy at 298.15 K (Hartree): -422.964602
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1802.5553705131
Atomization energy at 298.15 K (kcal/mol): -1814.3481471501
Atomization enthalpy at 298.15 K (kcal/mol): -1825.017055168
Atomization free energy at 298.15 K (kcal/mol): -1673.5972509411