Molecule SMILES: CC(CO)(CO)N1CC1
Rotational constants A, B, C (GHz): 1.97383, 1.51074, 1.08152
Dipole moment mu (Debye): 1.65
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1217.6092
Zero-point vibrational energy (Hartree): 0.192063
Internal energy at 0 K (Hartree): -441.436778
Internal energy at 298.15 K (Hartree): -441.426226
Enthalpy at 298.15 K (Hartree): -441.425282
Free energy at 298.15 K (Hartree): -441.472708
Heat capacity at 298.15 K (cal/mol K): 38.963
Atomization energy at 0 K (kcal/mol): -1970.1134512021
Atomization energy at 298.15 K (kcal/mol): -1983.043901656
Atomization enthalpy at 298.15 K (kcal/mol): -1995.491797689
Atomization free energy at 298.15 K (kcal/mol): -1822.784378146