Molecule SMILES: OCCC1CC=CC1
Rotational constants A, B, C (GHz): 5.71427, 0.98723, 0.88207
Dipole moment mu (Debye): 1.3192
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1309.7737
Zero-point vibrational energy (Hartree): 0.177715
Internal energy at 0 K (Hartree): -349.012732
Internal energy at 298.15 K (Hartree): -349.00428
Enthalpy at 298.15 K (Hartree): -349.003335
Free energy at 298.15 K (Hartree): -349.046174
Heat capacity at 298.15 K (cal/mol K): 31.159
Atomization energy at 0 K (kcal/mol): -1893.4914647571
Atomization energy at 298.15 K (kcal/mol): -1905.963206132
Atomization enthalpy at 298.15 K (kcal/mol): -1917.225110155
Atomization free energy at 298.15 K (kcal/mol): -1760.977879191