Molecule SMILES: CC(=O)COCC1CN1
Rotational constants A, B, C (GHz): 3.99298, 0.78723, 0.73402
Dipole moment mu (Debye): 1.1072
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1576.204
Zero-point vibrational energy (Hartree): 0.168816
Internal energy at 0 K (Hartree): -440.260038
Internal energy at 298.15 K (Hartree): -440.250001
Enthalpy at 298.15 K (Hartree): -440.249057
Free energy at 298.15 K (Hartree): -440.296817
Heat capacity at 298.15 K (cal/mol K): 35.031
Atomization energy at 0 K (kcal/mol): -1859.5501304561
Atomization energy at 298.15 K (kcal/mol): -1871.026642557
Atomization enthalpy at 298.15 K (kcal/mol): -1882.28854658
Atomization free energy at 298.15 K (kcal/mol): -1726.124774313