Molecule SMILES: N=C1NCC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.29435, 1.69335, 1.12723
Dipole moment mu (Debye): 5.8371
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 992.603
Zero-point vibrational energy (Hartree): 0.104146
Internal energy at 0 K (Hartree): -432.859571
Internal energy at 298.15 K (Hartree): -432.852863
Enthalpy at 298.15 K (Hartree): -432.851919
Free energy at 298.15 K (Hartree): -432.890696
Heat capacity at 298.15 K (cal/mol K): 25.734
Atomization energy at 0 K (kcal/mol): -1448.406233656
Atomization energy at 298.15 K (kcal/mol): -1456.639779245
Atomization enthalpy at 298.15 K (kcal/mol): -1464.343707238
Atomization free energy at 298.15 K (kcal/mol): -1351.185636777