Molecule SMILES: N=C1CCN1C(=O)C=O
Rotational constants A, B, C (GHz): 2.43718, 1.60539, 0.97986
Dipole moment mu (Debye): 1.8986
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1130.1189
Zero-point vibrational energy (Hartree): 0.112072
Internal energy at 0 K (Hartree): -453.970265
Internal energy at 298.15 K (Hartree): -453.961927
Enthalpy at 298.15 K (Hartree): -453.960983
Free energy at 298.15 K (Hartree): -454.003923
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1529.796033483
Atomization energy at 298.15 K (kcal/mol): -1537.895292146
Atomization enthalpy at 298.15 K (kcal/mol): -1546.192216144
Atomization free energy at 298.15 K (kcal/mol): -1427.531519262