Molecule SMILES: CC1CN1C1=CNC=C1
Rotational constants A, B, C (GHz): 3.58798, 1.18294, 1.04019
Dipole moment mu (Debye): 2.0068
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1204.4182
Zero-point vibrational energy (Hartree): 0.160532
Internal energy at 0 K (Hartree): -382.073574
Internal energy at 298.15 K (Hartree): -382.0652
Enthalpy at 298.15 K (Hartree): -382.064256
Free energy at 298.15 K (Hartree): -382.106838
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1867.289826462
Atomization energy at 298.15 K (kcal/mol): -1878.9219607951
Atomization enthalpy at 298.15 K (kcal/mol): -1889.590868813
Atomization free energy at 298.15 K (kcal/mol): -1738.548197495