Molecule SMILES: CN1CCc2c1nc[nH]2
Rotational constants A, B, C (GHz): 3.00226, 1.69839, 1.12217
Dipole moment mu (Debye): 3.2948
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1068.8431
Zero-point vibrational energy (Hartree): 0.151255
Internal energy at 0 K (Hartree): -398.153882
Internal energy at 298.15 K (Hartree): -398.146245
Enthalpy at 298.15 K (Hartree): -398.145301
Free energy at 298.15 K (Hartree): -398.185838
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1769.07964789
Atomization energy at 298.15 K (kcal/mol): -1780.2850761031
Atomization enthalpy at 298.15 K (kcal/mol): -1790.360988116
Atomization free energy at 298.15 K (kcal/mol): -1645.894611118