Molecule SMILES: O=C1C2C3NC(=O)N1C23
Rotational constants A, B, C (GHz): 2.66127, 2.19927, 1.48748
Dipole moment mu (Debye): 6.2321
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 838.3188
Zero-point vibrational energy (Hartree): 0.090754
Internal energy at 0 K (Hartree): -452.750076
Internal energy at 298.15 K (Hartree): -452.74375
Enthalpy at 298.15 K (Hartree): -452.742806
Free energy at 298.15 K (Hartree): -452.780842
Heat capacity at 298.15 K (cal/mol K): 24.873
Atomization energy at 0 K (kcal/mol): -1391.968074196
Atomization energy at 298.15 K (kcal/mol): -1399.552775479
Atomization enthalpy at 298.15 K (kcal/mol): -1406.663707467
Atomization free energy at 298.15 K (kcal/mol): -1301.2597657191