Molecule SMILES: OC1CN=C2NCC=C12
Rotational constants A, B, C (GHz): 3.07687, 1.5615, 1.09374
Dipole moment mu (Debye): 2.0146
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1078.9311
Zero-point vibrational energy (Hartree): 0.138462
Internal energy at 0 K (Hartree): -418.022282
Internal energy at 298.15 K (Hartree): -418.014603
Enthalpy at 298.15 K (Hartree): -418.013659
Free energy at 298.15 K (Hartree): -418.054562
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1698.770401985
Atomization energy at 298.15 K (kcal/mol): -1709.0609220761
Atomization enthalpy at 298.15 K (kcal/mol): -1718.543838084
Atomization free energy at 298.15 K (kcal/mol): -1582.526242262