Molecule SMILES: CC(C)(CCN1CC1)O
Rotational constants A, B, C (GHz): 3.51826, 0.75174, 0.72925
Dipole moment mu (Debye): 1.4548
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1712.4275
Zero-point vibrational energy (Hartree): 0.214895
Internal energy at 0 K (Hartree): -405.522489
Internal energy at 298.15 K (Hartree): -405.511735
Enthalpy at 298.15 K (Hartree): -405.510791
Free energy at 298.15 K (Hartree): -405.558464
Heat capacity at 298.15 K (cal/mol K): 40.249
Atomization energy at 0 K (kcal/mol): -2160.2311079501
Atomization energy at 298.15 K (kcal/mol): -2174.812534583
Atomization enthalpy at 298.15 K (kcal/mol): -2188.446422626
Atomization free energy at 298.15 K (kcal/mol): -1999.815334699