Molecule SMILES: CC(C)N1CC1CO
Rotational constants A, B, C (GHz): 2.89305, 1.45215, 1.30294
Dipole moment mu (Debye): 1.5182
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1087.5176
Zero-point vibrational energy (Hartree): 0.18713
Internal energy at 0 K (Hartree): -366.22978
Internal energy at 298.15 K (Hartree): -366.22031
Enthalpy at 298.15 K (Hartree): -366.219366
Free energy at 298.15 K (Hartree): -366.263703
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -1880.744246931
Atomization energy at 298.15 K (kcal/mol): -1893.465109379
Atomization enthalpy at 298.15 K (kcal/mol): -1905.320636916
Atomization free energy at 298.15 K (kcal/mol): -1741.538905389