Molecule SMILES: OC1C2C1C1CC2C1O
Rotational constants A, B, C (GHz): 3.77994, 1.19824, 1.11979
Dipole moment mu (Debye): 2.734
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1131.1734
Zero-point vibrational energy (Hartree): 0.160073
Internal energy at 0 K (Hartree): -422.963741
Internal energy at 298.15 K (Hartree): -422.955938
Enthalpy at 298.15 K (Hartree): -422.954994
Free energy at 298.15 K (Hartree): -422.995496
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1822.5678875411
Atomization energy at 298.15 K (kcal/mol): -1834.5583295131
Atomization enthalpy at 298.15 K (kcal/mol): -1845.227237531
Atomization free energy at 298.15 K (kcal/mol): -1692.9835139871