Molecule SMILES: C1OC2C1C1CC2C=C1
Rotational constants A, B, C (GHz): 2.93698, 1.86952, 1.82416
Dipole moment mu (Debye): 1.6811
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 874.8243
Zero-point vibrational energy (Hartree): 0.163416
Internal energy at 0 K (Hartree): -385.873063
Internal energy at 298.15 K (Hartree): -385.866868
Enthalpy at 298.15 K (Hartree): -385.865924
Free energy at 298.15 K (Hartree): -385.903237
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1902.3424792021
Atomization energy at 298.15 K (kcal/mol): -1915.342583155
Atomization enthalpy at 298.15 K (kcal/mol): -1926.011491173
Atomization free energy at 298.15 K (kcal/mol): -1772.0220375911