Molecule SMILES: N=C1OC=CNC1=O
Rotational constants A, B, C (GHz): 3.25911, 2.53441, 1.42572
Dipole moment mu (Debye): 5.3296
Isotropic polarizability alpha (Bohr^3): 60.54
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 786.8908
Zero-point vibrational energy (Hartree): 0.085463
Internal energy at 0 K (Hartree): -414.695819
Internal energy at 298.15 K (Hartree): -414.689393
Enthalpy at 298.15 K (Hartree): -414.688449
Free energy at 298.15 K (Hartree): -414.726643
Heat capacity at 298.15 K (cal/mol K): 24.002
Atomization energy at 0 K (kcal/mol): -1261.769369331
Atomization energy at 298.15 K (kcal/mol): -1268.402139461
Atomization enthalpy at 298.15 K (kcal/mol): -1274.920702953
Atomization free energy at 298.15 K (kcal/mol): -1180.224574781