Molecule SMILES: N=C1OC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.85382, 2.10068, 1.35958
Dipole moment mu (Debye): 4.1531
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 818.2324
Zero-point vibrational energy (Hartree): 0.086016
Internal energy at 0 K (Hartree): -414.726994
Internal energy at 298.15 K (Hartree): -414.720684
Enthalpy at 298.15 K (Hartree): -414.71974
Free energy at 298.15 K (Hartree): -414.757661
Heat capacity at 298.15 K (cal/mol K): 23.588
Atomization energy at 0 K (kcal/mol): -1281.331962406
Atomization energy at 298.15 K (kcal/mol): -1288.03752358
Atomization enthalpy at 298.15 K (kcal/mol): -1294.556087072
Atomization free energy at 298.15 K (kcal/mol): -1199.688648943