Molecule SMILES: CC(C)N1CC1CCO
Rotational constants A, B, C (GHz): 2.60162, 0.88049, 0.73024
Dipole moment mu (Debye): 0.8384
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1653.3635
Zero-point vibrational energy (Hartree): 0.215058
Internal energy at 0 K (Hartree): -405.51672
Internal energy at 298.15 K (Hartree): -405.505725
Enthalpy at 298.15 K (Hartree): -405.50478
Free energy at 298.15 K (Hartree): -405.553448
Heat capacity at 298.15 K (cal/mol K): 40.057
Atomization energy at 0 K (kcal/mol): -2156.6110085291
Atomization energy at 298.15 K (kcal/mol): -2171.041205493
Atomization enthalpy at 298.15 K (kcal/mol): -2184.674466027
Atomization free energy at 298.15 K (kcal/mol): -1996.667749555