Molecule SMILES: N=COC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.72459, 1.02915, 1.0016
Dipole moment mu (Debye): 3.2016
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1232.2501
Zero-point vibrational energy (Hartree): 0.149015
Internal energy at 0 K (Hartree): -439.062781
Internal energy at 298.15 K (Hartree): -439.055158
Enthalpy at 298.15 K (Hartree): -439.054214
Free energy at 298.15 K (Hartree): -439.095727
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1736.112207557
Atomization energy at 298.15 K (kcal/mol): -1747.326420896
Atomization enthalpy at 298.15 K (kcal/mol): -1757.402332909
Atomization free energy at 298.15 K (kcal/mol): -1613.652571189