Molecule SMILES: OC12CC1CC21CN1
Rotational constants A, B, C (GHz): 3.24606, 2.12819, 1.65691
Dipole moment mu (Debye): 0.8393
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 830.9355
Zero-point vibrational energy (Hartree): 0.142681
Internal energy at 0 K (Hartree): -363.797132
Internal energy at 298.15 K (Hartree): -363.790001
Enthalpy at 298.15 K (Hartree): -363.789057
Free energy at 298.15 K (Hartree): -363.828016
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1609.938972927
Atomization energy at 298.15 K (kcal/mol): -1620.5733679501
Atomization enthalpy at 298.15 K (kcal/mol): -1630.056911467
Atomization free energy at 298.15 K (kcal/mol): -1495.568555078