Molecule SMILES: CCC1OCC=C1C
Rotational constants A, B, C (GHz): 2.86884, 1.76876, 1.17599
Dipole moment mu (Debye): 1.651
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1077.7959
Zero-point vibrational energy (Hartree): 0.176282
Internal energy at 0 K (Hartree): -349.022627
Internal energy at 298.15 K (Hartree): -349.013852
Enthalpy at 298.15 K (Hartree): -349.012908
Free energy at 298.15 K (Hartree): -349.05607
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1899.700666312
Atomization energy at 298.15 K (kcal/mol): -1911.96972228
Atomization enthalpy at 298.15 K (kcal/mol): -1923.232253812
Atomization free energy at 298.15 K (kcal/mol): -1767.187708255