Molecule SMILES: N=C1OC(=O)C=CN=C1
Rotational constants A, B, C (GHz): 2.44336, 1.83783, 1.13223
Dipole moment mu (Debye): 1.8507
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0998
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1001.6966
Zero-point vibrational energy (Hartree): 0.089876
Internal energy at 0 K (Hartree): -452.77213
Internal energy at 298.15 K (Hartree): -452.764844
Enthalpy at 298.15 K (Hartree): -452.763899
Free energy at 298.15 K (Hartree): -452.804687
Heat capacity at 298.15 K (cal/mol K): 26.51
Atomization energy at 0 K (kcal/mol): -1405.8071576821
Atomization energy at 298.15 K (kcal/mol): -1412.789450325
Atomization enthalpy at 298.15 K (kcal/mol): -1419.899754804
Atomization free energy at 298.15 K (kcal/mol): -1316.222717824