Molecule SMILES: CC(O)CN1CC1CO
Rotational constants A, B, C (GHz): 2.54215, 1.14821, 0.98693
Dipole moment mu (Debye): 1.945
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1325.2327
Zero-point vibrational energy (Hartree): 0.193321
Internal energy at 0 K (Hartree): -441.440626
Internal energy at 298.15 K (Hartree): -441.430724
Enthalpy at 298.15 K (Hartree): -441.42978
Free energy at 298.15 K (Hartree): -441.475032
Heat capacity at 298.15 K (cal/mol K): 37.611
Atomization energy at 0 K (kcal/mol): -1972.5281058341
Atomization energy at 298.15 K (kcal/mol): -1985.8664371381
Atomization enthalpy at 298.15 K (kcal/mol): -1998.314333171
Atomization free energy at 298.15 K (kcal/mol): -1824.242709062