Molecule SMILES: CC1OC2CC1N=CO2
Rotational constants A, B, C (GHz): 2.60877, 1.86687, 1.66359
Dipole moment mu (Debye): 1.6646
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 912.9945
Zero-point vibrational energy (Hartree): 0.150668
Internal energy at 0 K (Hartree): -439.113351
Internal energy at 298.15 K (Hartree): -439.106344
Enthalpy at 298.15 K (Hartree): -439.1054
Free energy at 298.15 K (Hartree): -439.144531
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1767.8453376871
Atomization energy at 298.15 K (kcal/mol): -1779.4460965701
Atomization enthalpy at 298.15 K (kcal/mol): -1789.522008583
Atomization free energy at 298.15 K (kcal/mol): -1644.277520425