Molecule SMILES: OC1=C2C3CC3N2C=N1
Rotational constants A, B, C (GHz): 3.53703, 1.59208, 1.2205
Dipole moment mu (Debye): 2.8133
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 980.285
Zero-point vibrational energy (Hartree): 0.115065
Internal energy at 0 K (Hartree): -416.772226
Internal energy at 298.15 K (Hartree): -416.765593
Enthalpy at 298.15 K (Hartree): -416.764649
Free energy at 298.15 K (Hartree): -416.803208
Heat capacity at 298.15 K (cal/mol K): 26.507
Atomization energy at 0 K (kcal/mol): -1542.2006313951
Atomization energy at 298.15 K (kcal/mol): -1551.3704204121
Atomization enthalpy at 298.15 K (kcal/mol): -1559.66734441
Atomization free energy at 298.15 K (kcal/mol): -1438.512926762