Molecule SMILES: OC1C2CN=C3NC1C23
Rotational constants A, B, C (GHz): 2.38824, 2.27892, 1.846
Dipole moment mu (Debye): 3.5965
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 834.6255
Zero-point vibrational energy (Hartree): 0.138358
Internal energy at 0 K (Hartree): -417.929686
Internal energy at 298.15 K (Hartree): -417.923074
Enthalpy at 298.15 K (Hartree): -417.92213
Free energy at 298.15 K (Hartree): -417.960264
Heat capacity at 298.15 K (cal/mol K): 27.559
Atomization energy at 0 K (kcal/mol): -1640.665578621
Atomization energy at 298.15 K (kcal/mol): -1651.6256508151
Atomization enthalpy at 298.15 K (kcal/mol): -1661.108566823
Atomization free energy at 298.15 K (kcal/mol): -1523.35339858