Molecule SMILES: N=C1OC2CC1C1NC21
Rotational constants A, B, C (GHz): 3.44316, 1.65948, 1.52255
Dipole moment mu (Debye): 2.6451
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 907.5913
Zero-point vibrational energy (Hartree): 0.140534
Internal energy at 0 K (Hartree): -417.997149
Internal energy at 298.15 K (Hartree): -417.990978
Enthalpy at 298.15 K (Hartree): -417.990034
Free energy at 298.15 K (Hartree): -418.027475
Heat capacity at 298.15 K (cal/mol K): 26.254
Atomization energy at 0 K (kcal/mol): -1682.999218288
Atomization energy at 298.15 K (kcal/mol): -1694.236021951
Atomization enthalpy at 298.15 K (kcal/mol): -1703.718937959
Atomization free energy at 298.15 K (kcal/mol): -1565.528905979