Molecule SMILES: N=C1OCC1C1CN1
Rotational constants A, B, C (GHz): 3.55017, 1.8441, 1.45133
Dipole moment mu (Debye): 2.8089
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 876.256
Zero-point vibrational energy (Hartree): 0.132279
Internal energy at 0 K (Hartree): -379.886891
Internal energy at 298.15 K (Hartree): -379.879732
Enthalpy at 298.15 K (Hartree): -379.878787
Free energy at 298.15 K (Hartree): -379.91871
Heat capacity at 298.15 K (cal/mol K): 26.41
Atomization energy at 0 K (kcal/mol): -1517.659381914
Atomization energy at 298.15 K (kcal/mol): -1527.387026432
Atomization enthalpy at 298.15 K (kcal/mol): -1536.276946435
Atomization free energy at 298.15 K (kcal/mol): -1410.253058947