Molecule SMILES: CN1Cc2cnoc2C1
Rotational constants A, B, C (GHz): 4.76301, 1.22468, 0.99991
Dipole moment mu (Debye): 3.3174
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1155.8173
Zero-point vibrational energy (Hartree): 0.137942
Internal energy at 0 K (Hartree): -417.982756
Internal energy at 298.15 K (Hartree): -417.975364
Enthalpy at 298.15 K (Hartree): -417.974419
Free energy at 298.15 K (Hartree): -418.014651
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1673.967481251
Atomization energy at 298.15 K (kcal/mol): -1684.4380964251
Atomization enthalpy at 298.15 K (kcal/mol): -1693.920384924
Atomization free energy at 298.15 K (kcal/mol): -1557.4817305631