Molecule SMILES: N=C1NC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.78903, 2.15975, 1.49028
Dipole moment mu (Debye): 1.609
Isotropic polarizability alpha (Bohr^3): 57.3
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 777.8767
Zero-point vibrational energy (Hartree): 0.085507
Internal energy at 0 K (Hartree): -414.678067
Internal energy at 298.15 K (Hartree): -414.671985
Enthalpy at 298.15 K (Hartree): -414.671041
Free energy at 298.15 K (Hartree): -414.70834
Heat capacity at 298.15 K (cal/mol K): 23.076
Atomization energy at 0 K (kcal/mol): -1250.629829563
Atomization energy at 298.15 K (kcal/mol): -1257.478462789
Atomization enthalpy at 298.15 K (kcal/mol): -1263.997026281
Atomization free energy at 298.15 K (kcal/mol): -1168.739277554