Molecule SMILES: N=C1OCC2N1CC2=O
Rotational constants A, B, C (GHz): 3.13265, 1.54018, 1.18677
Dipole moment mu (Debye): 2.0905
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1004.4715
Zero-point vibrational energy (Hartree): 0.113941
Internal energy at 0 K (Hartree): -453.951236
Internal energy at 298.15 K (Hartree): -453.943964
Enthalpy at 298.15 K (Hartree): -453.94302
Free energy at 298.15 K (Hartree): -453.983831
Heat capacity at 298.15 K (cal/mol K): 26.859
Atomization energy at 0 K (kcal/mol): -1517.855164722
Atomization energy at 298.15 K (kcal/mol): -1526.623347979
Atomization enthalpy at 298.15 K (kcal/mol): -1534.920271977
Atomization free energy at 298.15 K (kcal/mol): -1414.923608434