Molecule SMILES: CC1CCN2N=CN=C12
Rotational constants A, B, C (GHz): 2.98097, 1.68297, 1.13343
Dipole moment mu (Debye): 3.6351
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1068.2353
Zero-point vibrational energy (Hartree): 0.151955
Internal energy at 0 K (Hartree): -398.17406
Internal energy at 298.15 K (Hartree): -398.166682
Enthalpy at 298.15 K (Hartree): -398.165737
Free energy at 298.15 K (Hartree): -398.206041
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1781.741524492
Atomization energy at 298.15 K (kcal/mol): -1793.109477536
Atomization enthalpy at 298.15 K (kcal/mol): -1803.18476204
Atomization free energy at 298.15 K (kcal/mol): -1658.5721754451