Molecule SMILES: N=C1NC(=N)C=CO1
Rotational constants A, B, C (GHz): 3.94281, 2.02982, 1.33998
Dipole moment mu (Debye): 3.6601
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 844.2865
Zero-point vibrational energy (Hartree): 0.098395
Internal energy at 0 K (Hartree): -394.819189
Internal energy at 298.15 K (Hartree): -394.81276
Enthalpy at 298.15 K (Hartree): -394.811816
Free energy at 298.15 K (Hartree): -394.849963
Heat capacity at 298.15 K (cal/mol K): 24.461
Atomization energy at 0 K (kcal/mol): -1326.914216166
Atomization energy at 298.15 K (kcal/mol): -1334.433656513
Atomization enthalpy at 298.15 K (kcal/mol): -1341.54521601
Atomization free energy at 298.15 K (kcal/mol): -1238.600482033