Molecule SMILES: N=C1OC(C=O)=CC=N1
Rotational constants A, B, C (GHz): 3.18008, 1.40041, 0.97226
Dipole moment mu (Debye): 5.4437
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.1143
HOMO-LUMO gap (Hartree): 0.1369
Electronic spatial extent r2 (Bohr^2): 1107.9496
Zero-point vibrational energy (Hartree): 0.089585
Internal energy at 0 K (Hartree): -452.771843
Internal energy at 298.15 K (Hartree): -452.76449
Enthalpy at 298.15 K (Hartree): -452.763545
Free energy at 298.15 K (Hartree): -452.804601
Heat capacity at 298.15 K (cal/mol K): 26.378
Atomization energy at 0 K (kcal/mol): -1405.627062599
Atomization energy at 298.15 K (kcal/mol): -1412.5673121391
Atomization enthalpy at 298.15 K (kcal/mol): -1419.677616618
Atomization free energy at 298.15 K (kcal/mol): -1316.16875205