Molecule SMILES: N=C1CC2(CO2)C(=O)N1
Rotational constants A, B, C (GHz): 3.01249, 1.46993, 1.06421
Dipole moment mu (Debye): 1.9063
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1077.5651
Zero-point vibrational energy (Hartree): 0.113596
Internal energy at 0 K (Hartree): -453.976858
Internal energy at 298.15 K (Hartree): -453.969317
Enthalpy at 298.15 K (Hartree): -453.968372
Free energy at 298.15 K (Hartree): -454.00949
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1533.9332003201
Atomization energy at 298.15 K (kcal/mol): -1542.532583656
Atomization enthalpy at 298.15 K (kcal/mol): -1550.828880145
Atomization free energy at 298.15 K (kcal/mol): -1431.024861865