Molecule SMILES: CN(CCOC)CC=O
Rotational constants A, B, C (GHz): 2.50694, 0.72069, 0.58741
Dipole moment mu (Debye): 3.4093
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1913.8013
Zero-point vibrational energy (Hartree): 0.190349
Internal energy at 0 K (Hartree): -441.458629
Internal energy at 298.15 K (Hartree): -441.447331
Enthalpy at 298.15 K (Hartree): -441.446387
Free energy at 298.15 K (Hartree): -441.496931
Heat capacity at 298.15 K (cal/mol K): 38.176
Atomization energy at 0 K (kcal/mol): -1983.825150361
Atomization energy at 298.15 K (kcal/mol): -1996.287479101
Atomization enthalpy at 298.15 K (kcal/mol): -2008.735375134
Atomization free energy at 298.15 K (kcal/mol): -1837.9845286531