Molecule SMILES: OC12CN3C=NC1C23
Rotational constants A, B, C (GHz): 4.46467, 2.27834, 1.92145
Dipole moment mu (Debye): 1.4851
Isotropic polarizability alpha (Bohr^3): 59.67
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 697.644
Zero-point vibrational energy (Hartree): 0.108704
Internal energy at 0 K (Hartree): -378.655314
Internal energy at 298.15 K (Hartree): -378.64942
Enthalpy at 298.15 K (Hartree): -378.648476
Free energy at 298.15 K (Hartree): -378.684899
Heat capacity at 298.15 K (cal/mol K): 23.824
Atomization energy at 0 K (kcal/mol): -1372.685350135
Atomization energy at 298.15 K (kcal/mol): -1381.4296880501
Atomization enthalpy at 298.15 K (kcal/mol): -1389.134243552
Atomization free energy at 298.15 K (kcal/mol): -1277.248133834