Molecule SMILES: O=C1NC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.70586, 2.1683, 1.48728
Dipole moment mu (Debye): 2.753
Isotropic polarizability alpha (Bohr^3): 55.49
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 776.1418
Zero-point vibrational energy (Hartree): 0.08609
Internal energy at 0 K (Hartree): -414.699747
Internal energy at 298.15 K (Hartree): -414.693729
Enthalpy at 298.15 K (Hartree): -414.692785
Free energy at 298.15 K (Hartree): -414.729985
Heat capacity at 298.15 K (cal/mol K): 22.838
Atomization energy at 0 K (kcal/mol): -1264.234224683
Atomization energy at 298.15 K (kcal/mol): -1271.1230184851
Atomization enthalpy at 298.15 K (kcal/mol): -1277.641581977
Atomization free energy at 298.15 K (kcal/mol): -1182.321709859