Molecule SMILES: CCN1CC(C1)(CO)O
Rotational constants A, B, C (GHz): 4.08787, 0.82047, 0.79509
Dipole moment mu (Debye): 2.1184
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1551.3304
Zero-point vibrational energy (Hartree): 0.192634
Internal energy at 0 K (Hartree): -441.455683
Internal energy at 298.15 K (Hartree): -441.445619
Enthalpy at 298.15 K (Hartree): -441.444675
Free energy at 298.15 K (Hartree): -441.490772
Heat capacity at 298.15 K (cal/mol K): 37.571
Atomization energy at 0 K (kcal/mol): -1981.9765088471
Atomization energy at 298.15 K (kcal/mol): -1995.2131836931
Atomization enthalpy at 298.15 K (kcal/mol): -2007.661079726
Atomization free energy at 298.15 K (kcal/mol): -1834.119700722