Molecule SMILES: CN1CCc2c1c[nH]n2
Rotational constants A, B, C (GHz): 3.05996, 1.63837, 1.10269
Dipole moment mu (Debye): 2.0213
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1081.1793
Zero-point vibrational energy (Hartree): 0.151023
Internal energy at 0 K (Hartree): -398.138528
Internal energy at 298.15 K (Hartree): -398.130847
Enthalpy at 298.15 K (Hartree): -398.129903
Free energy at 298.15 K (Hartree): -398.170462
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1759.444874704
Atomization energy at 298.15 K (kcal/mol): -1770.622692521
Atomization enthalpy at 298.15 K (kcal/mol): -1780.698604534
Atomization free energy at 298.15 K (kcal/mol): -1636.246032734