Molecule SMILES: N=C1C2OCC3CN1C23
Rotational constants A, B, C (GHz): 2.60249, 2.10376, 1.58602
Dipole moment mu (Debye): 3.4146
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 882.4682
Zero-point vibrational energy (Hartree): 0.139191
Internal energy at 0 K (Hartree): -417.964181
Internal energy at 298.15 K (Hartree): -417.957598
Enthalpy at 298.15 K (Hartree): -417.956654
Free energy at 298.15 K (Hartree): -417.995281
Heat capacity at 298.15 K (cal/mol K): 26.322
Atomization energy at 0 K (kcal/mol): -1662.311501576
Atomization energy at 298.15 K (kcal/mol): -1673.289771531
Atomization enthalpy at 298.15 K (kcal/mol): -1682.772687539
Atomization free energy at 298.15 K (kcal/mol): -1545.326881233