Molecule SMILES: OC1CC2CC11COC21
Rotational constants A, B, C (GHz): 2.56836, 1.83036, 1.49959
Dipole moment mu (Debye): 1.362
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 953.9255
Zero-point vibrational energy (Hartree): 0.16069
Internal energy at 0 K (Hartree): -422.91173
Internal energy at 298.15 K (Hartree): -422.904531
Enthalpy at 298.15 K (Hartree): -422.903586
Free energy at 298.15 K (Hartree): -422.942874
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1789.930516942
Atomization energy at 298.15 K (kcal/mol): -1802.2999743501
Atomization enthalpy at 298.15 K (kcal/mol): -1812.968254859
Atomization free energy at 298.15 K (kcal/mol): -1659.962735389