Molecule SMILES: C1C2OC1C1CC2C=C1
Rotational constants A, B, C (GHz): 2.89551, 1.9608, 1.95446
Dipole moment mu (Debye): 1.5253
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 846.1086
Zero-point vibrational energy (Hartree): 0.163975
Internal energy at 0 K (Hartree): -385.852359
Internal energy at 298.15 K (Hartree): -385.846489
Enthalpy at 298.15 K (Hartree): -385.845544
Free energy at 298.15 K (Hartree): -385.882079
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1889.350532866
Atomization energy at 298.15 K (kcal/mol): -1902.554577244
Atomization enthalpy at 298.15 K (kcal/mol): -1913.222857753
Atomization free energy at 298.15 K (kcal/mol): -1758.745202169