Molecule SMILES: C1OC1C1CCC=C1
Rotational constants A, B, C (GHz): 4.67893, 1.46063, 1.30132
Dipole moment mu (Debye): 1.6971
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 985.7615
Zero-point vibrational energy (Hartree): 0.15491
Internal energy at 0 K (Hartree): -347.790329
Internal energy at 298.15 K (Hartree): -347.782972
Enthalpy at 298.15 K (Hartree): -347.782028
Free energy at 298.15 K (Hartree): -347.822813
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1754.274200544
Atomization energy at 298.15 K (kcal/mol): -1765.655958786
Atomization enthalpy at 298.15 K (kcal/mol): -1775.732498308
Atomization free energy at 298.15 K (kcal/mol): -1634.530423128