Molecule SMILES: CN1CCc2c1cn[nH]2
Rotational constants A, B, C (GHz): 3.05726, 1.62626, 1.09819
Dipole moment mu (Debye): 2.8028
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1084.145
Zero-point vibrational energy (Hartree): 0.151471
Internal energy at 0 K (Hartree): -398.133601
Internal energy at 298.15 K (Hartree): -398.126039
Enthalpy at 298.15 K (Hartree): -398.125095
Free energy at 298.15 K (Hartree): -398.165471
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1756.353137861
Atomization energy at 298.15 K (kcal/mol): -1767.6056292491
Atomization enthalpy at 298.15 K (kcal/mol): -1777.681541262
Atomization free energy at 298.15 K (kcal/mol): -1633.1141353151