Molecule SMILES: CN=C1NC(=N)C=CO1
Rotational constants A, B, C (GHz): 3.80867, 1.20633, 0.92136
Dipole moment mu (Debye): 3.2441
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1229.0846
Zero-point vibrational energy (Hartree): 0.125716
Internal energy at 0 K (Hartree): -434.100659
Internal energy at 298.15 K (Hartree): -434.092293
Enthalpy at 298.15 K (Hartree): -434.091349
Free energy at 298.15 K (Hartree): -434.134772
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1599.348503534
Atomization energy at 298.15 K (kcal/mol): -1608.318744689
Atomization enthalpy at 298.15 K (kcal/mol): -1617.208664692
Atomization free energy at 298.15 K (kcal/mol): -1490.631941775