Molecule SMILES: CC1C2C1C1OC2C1C
Rotational constants A, B, C (GHz): 3.87935, 1.18775, 1.11517
Dipole moment mu (Debye): 1.7751
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1206.7396
Zero-point vibrational energy (Hartree): 0.183479
Internal energy at 0 K (Hartree): -387.043042
Internal energy at 298.15 K (Hartree): -387.035077
Enthalpy at 298.15 K (Hartree): -387.034133
Free energy at 298.15 K (Hartree): -387.074931
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -2008.6632115991
Atomization energy at 298.15 K (kcal/mol): -2022.3297301101
Atomization enthalpy at 298.15 K (kcal/mol): -2034.184630138
Atomization free energy at 298.15 K (kcal/mol): -1866.0479861511