Molecule SMILES: OC1C(=O)C2NC12C=O
Rotational constants A, B, C (GHz): 3.06372, 1.2829, 1.07901
Dipole moment mu (Debye): 1.5203
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1084.7209
Zero-point vibrational energy (Hartree): 0.099358
Internal energy at 0 K (Hartree): -473.789141
Internal energy at 298.15 K (Hartree): -473.781111
Enthalpy at 298.15 K (Hartree): -473.780167
Free energy at 298.15 K (Hartree): -473.822101
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1428.410031862
Atomization energy at 298.15 K (kcal/mol): -1435.814010553
Atomization enthalpy at 298.15 K (kcal/mol): -1443.517938546
Atomization free energy at 298.15 K (kcal/mol): -1332.445080492