Molecule SMILES: CC(O)CN1CC(O)C1
Rotational constants A, B, C (GHz): 4.01465, 0.77636, 0.73724
Dipole moment mu (Debye): 1.8436
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1623.8012
Zero-point vibrational energy (Hartree): 0.193039
Internal energy at 0 K (Hartree): -441.454873
Internal energy at 298.15 K (Hartree): -441.444951
Enthalpy at 298.15 K (Hartree): -441.444007
Free energy at 298.15 K (Hartree): -441.490133
Heat capacity at 298.15 K (cal/mol K): 36.963
Atomization energy at 0 K (kcal/mol): -1981.4682265571
Atomization energy at 298.15 K (kcal/mol): -1994.7940076811
Atomization enthalpy at 298.15 K (kcal/mol): -2007.241903714
Atomization free energy at 298.15 K (kcal/mol): -1833.7187224711