Molecule SMILES: CN1CCc2c1occ2
Rotational constants A, B, C (GHz): 2.94225, 1.71617, 1.12123
Dipole moment mu (Debye): 1.2399
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1073.0168
Zero-point vibrational energy (Hartree): 0.150069
Internal energy at 0 K (Hartree): -401.963519
Internal energy at 298.15 K (Hartree): -401.955896
Enthalpy at 298.15 K (Hartree): -401.954952
Free energy at 298.15 K (Hartree): -401.995488
Heat capacity at 298.15 K (cal/mol K): 29.458
Atomization energy at 0 K (kcal/mol): -1810.5002619621
Atomization energy at 298.15 K (kcal/mol): -1821.7151028101
Atomization enthalpy at 298.15 K (kcal/mol): -1831.791014823
Atomization free energy at 298.15 K (kcal/mol): -1687.6835729731