Molecule SMILES: N=C1OC=C(O1)N1CC1
Rotational constants A, B, C (GHz): 4.25451, 1.16759, 0.9866
Dipole moment mu (Debye): 2.74
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1164.8661
Zero-point vibrational energy (Hartree): 0.113123
Internal energy at 0 K (Hartree): -453.924779
Internal energy at 298.15 K (Hartree): -453.917375
Enthalpy at 298.15 K (Hartree): -453.916431
Free energy at 298.15 K (Hartree): -453.957196
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1501.253159109
Atomization energy at 298.15 K (kcal/mol): -1509.938511178
Atomization enthalpy at 298.15 K (kcal/mol): -1518.235435176
Atomization free energy at 298.15 K (kcal/mol): -1398.2099062191