Molecule SMILES: C1OC1C1=NNC=C1
Rotational constants A, B, C (GHz): 6.27591, 1.43767, 1.26399
Dipole moment mu (Debye): 3.3051
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 926.7862
Zero-point vibrational energy (Hartree): 0.109482
Internal energy at 0 K (Hartree): -378.7138
Internal energy at 298.15 K (Hartree): -378.707235
Enthalpy at 298.15 K (Hartree): -378.706291
Free energy at 298.15 K (Hartree): -378.745463
Heat capacity at 298.15 K (cal/mol K): 24.061
Atomization energy at 0 K (kcal/mol): -1409.385841509
Atomization energy at 298.15 K (kcal/mol): -1417.709120885
Atomization enthalpy at 298.15 K (kcal/mol): -1425.413676387
Atomization free energy at 298.15 K (kcal/mol): -1315.25258891