Molecule SMILES: N=C1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.74755, 2.09732, 1.65621
Dipole moment mu (Debye): 2.8802
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 801.4934
Zero-point vibrational energy (Hartree): 0.132994
Internal energy at 0 K (Hartree): -379.902737
Internal energy at 298.15 K (Hartree): -379.896166
Enthalpy at 298.15 K (Hartree): -379.895222
Free energy at 298.15 K (Hartree): -379.933426
Heat capacity at 298.15 K (cal/mol K): 25.563
Atomization energy at 0 K (kcal/mol): -1527.602889528
Atomization energy at 298.15 K (kcal/mol): -1537.699509338
Atomization enthalpy at 298.15 K (kcal/mol): -1546.59005685
Atomization free energy at 298.15 K (kcal/mol): -1419.487481391