Molecule SMILES: Cn1cnc2c1C=CC2
Rotational constants A, B, C (GHz): 3.2881, 1.64194, 1.11025
Dipole moment mu (Debye): 3.3714
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1065.2566
Zero-point vibrational energy (Hartree): 0.138641
Internal energy at 0 K (Hartree): -380.911466
Internal energy at 298.15 K (Hartree): -380.904029
Enthalpy at 298.15 K (Hartree): -380.903085
Free energy at 298.15 K (Hartree): -380.943437
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1765.908217404
Atomization energy at 298.15 K (kcal/mol): -1776.351222182
Atomization enthalpy at 298.15 K (kcal/mol): -1785.83413819
Atomization free energy at 298.15 K (kcal/mol): -1649.726181072