Molecule SMILES: C1OC1C1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.23049, 1.20481, 1.18424
Dipole moment mu (Debye): 1.5794
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1108.0949
Zero-point vibrational energy (Hartree): 0.160787
Internal energy at 0 K (Hartree): -385.824192
Internal energy at 298.15 K (Hartree): -385.816972
Enthalpy at 298.15 K (Hartree): -385.816028
Free energy at 298.15 K (Hartree): -385.856171
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1871.675486863
Atomization energy at 298.15 K (kcal/mol): -1884.032394091
Atomization enthalpy at 298.15 K (kcal/mol): -1894.701302109
Atomization free energy at 298.15 K (kcal/mol): -1742.4876989971