Molecule SMILES: N=C1OC(C=O)=CN=C1
Rotational constants A, B, C (GHz): 3.07825, 1.41485, 0.96932
Dipole moment mu (Debye): 1.9595
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.1084
HOMO-LUMO gap (Hartree): 0.1445
Electronic spatial extent r2 (Bohr^2): 1108.8002
Zero-point vibrational energy (Hartree): 0.089657
Internal energy at 0 K (Hartree): -452.768721
Internal energy at 298.15 K (Hartree): -452.761438
Enthalpy at 298.15 K (Hartree): -452.760494
Free energy at 298.15 K (Hartree): -452.801001
Heat capacity at 298.15 K (cal/mol K): 26.423
Atomization energy at 0 K (kcal/mol): -1403.6679795011
Atomization energy at 298.15 K (kcal/mol): -1410.6521546711
Atomization enthalpy at 298.15 K (kcal/mol): -1417.763086659
Atomization free energy at 298.15 K (kcal/mol): -1313.90971965