Molecule SMILES: CCN1CC(O)C1CO
Rotational constants A, B, C (GHz): 2.43152, 1.16144, 0.94003
Dipole moment mu (Debye): 2.5386
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1362.2817
Zero-point vibrational energy (Hartree): 0.193014
Internal energy at 0 K (Hartree): -441.453347
Internal energy at 298.15 K (Hartree): -441.443307
Enthalpy at 298.15 K (Hartree): -441.442363
Free energy at 298.15 K (Hartree): -441.488574
Heat capacity at 298.15 K (cal/mol K): 37.045
Atomization energy at 0 K (kcal/mol): -1980.5106478231
Atomization energy at 298.15 K (kcal/mol): -1993.762382885
Atomization enthalpy at 298.15 K (kcal/mol): -2006.210278918
Atomization free energy at 298.15 K (kcal/mol): -1832.74043594