Molecule SMILES: CC(=O)CN(C)CCO
Rotational constants A, B, C (GHz): 2.3778, 0.94701, 0.86032
Dipole moment mu (Debye): 4.131
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1507.2022
Zero-point vibrational energy (Hartree): 0.191008
Internal energy at 0 K (Hartree): -441.483623
Internal energy at 298.15 K (Hartree): -441.472594
Enthalpy at 298.15 K (Hartree): -441.47165
Free energy at 298.15 K (Hartree): -441.521402
Heat capacity at 298.15 K (cal/mol K): 38.631
Atomization energy at 0 K (kcal/mol): -1999.5091103071
Atomization energy at 298.15 K (kcal/mol): -2012.140238968
Atomization enthalpy at 298.15 K (kcal/mol): -2024.588135001
Atomization free energy at 298.15 K (kcal/mol): -1853.340301392