Molecule SMILES: CN1CCc2c1non2
Rotational constants A, B, C (GHz): 3.03678, 1.69199, 1.11701
Dipole moment mu (Debye): 5.4274
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1040.3135
Zero-point vibrational energy (Hartree): 0.12601
Internal energy at 0 K (Hartree): -434.021737
Internal energy at 298.15 K (Hartree): -434.01428
Enthalpy at 298.15 K (Hartree): -434.013336
Free energy at 298.15 K (Hartree): -434.0538
Heat capacity at 298.15 K (cal/mol K): 27.779
Atomization energy at 0 K (kcal/mol): -1549.824238236
Atomization energy at 298.15 K (kcal/mol): -1559.364885072
Atomization enthalpy at 298.15 K (kcal/mol): -1568.254805075
Atomization free energy at 298.15 K (kcal/mol): -1439.8212830271