Molecule SMILES: CN1CCc2c1n[nH]c2
Rotational constants A, B, C (GHz): 2.97203, 1.70097, 1.11609
Dipole moment mu (Debye): 1.844
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1072.164
Zero-point vibrational energy (Hartree): 0.151123
Internal energy at 0 K (Hartree): -398.143999
Internal energy at 298.15 K (Hartree): -398.136213
Enthalpy at 298.15 K (Hartree): -398.135269
Free energy at 298.15 K (Hartree): -398.176094
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1762.877976443
Atomization energy at 298.15 K (kcal/mol): -1773.9899058151
Atomization enthalpy at 298.15 K (kcal/mol): -1784.065817828
Atomization free energy at 298.15 K (kcal/mol): -1639.780163422