Molecule SMILES: N=C1OCC1N1CC1
Rotational constants A, B, C (GHz): 3.59923, 1.86128, 1.45793
Dipole moment mu (Debye): 1.2184
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 875.391
Zero-point vibrational energy (Hartree): 0.13146
Internal energy at 0 K (Hartree): -379.87864
Internal energy at 298.15 K (Hartree): -379.871434
Enthalpy at 298.15 K (Hartree): -379.870489
Free energy at 298.15 K (Hartree): -379.9105
Heat capacity at 298.15 K (cal/mol K): 26.603
Atomization energy at 0 K (kcal/mol): -1512.481805155
Atomization energy at 298.15 K (kcal/mol): -1522.17995675
Atomization enthalpy at 298.15 K (kcal/mol): -1531.069876753
Atomization free energy at 298.15 K (kcal/mol): -1405.101210057