Molecule SMILES: N=C1CC(C=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.39379, 1.4756, 0.99749
Dipole moment mu (Debye): 2.0712
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1136.0456
Zero-point vibrational energy (Hartree): 0.113231
Internal energy at 0 K (Hartree): -454.012612
Internal energy at 298.15 K (Hartree): -454.004646
Enthalpy at 298.15 K (Hartree): -454.003702
Free energy at 298.15 K (Hartree): -454.046163
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1556.3691571061
Atomization energy at 298.15 K (kcal/mol): -1564.701849117
Atomization enthalpy at 298.15 K (kcal/mol): -1572.998773115
Atomization free energy at 298.15 K (kcal/mol): -1454.037499422