Molecule SMILES: CN1CCc2c1[nH]cc2
Rotational constants A, B, C (GHz): 2.95227, 1.66772, 1.10343
Dipole moment mu (Debye): 1.9677
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.1587
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1099.8872
Zero-point vibrational energy (Hartree): 0.162327
Internal energy at 0 K (Hartree): -382.093881
Internal energy at 298.15 K (Hartree): -382.085958
Enthalpy at 298.15 K (Hartree): -382.085014
Free energy at 298.15 K (Hartree): -382.125987
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1880.032651725
Atomization energy at 298.15 K (kcal/mol): -1891.9477926171
Atomization enthalpy at 298.15 K (kcal/mol): -1902.616700635
Atomization free energy at 298.15 K (kcal/mol): -1750.5643673361