Molecule SMILES: CN(C)C(CCO)C=O
Rotational constants A, B, C (GHz): 2.38378, 0.94367, 0.80436
Dipole moment mu (Debye): 0.83
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1522.1461
Zero-point vibrational energy (Hartree): 0.190778
Internal energy at 0 K (Hartree): -441.466683
Internal energy at 298.15 K (Hartree): -441.455453
Enthalpy at 298.15 K (Hartree): -441.454509
Free energy at 298.15 K (Hartree): -441.503582
Heat capacity at 298.15 K (cal/mol K): 39.248
Atomization energy at 0 K (kcal/mol): -1988.879107847
Atomization energy at 298.15 K (kcal/mol): -2001.384107199
Atomization enthalpy at 298.15 K (kcal/mol): -2013.832003232
Atomization free energy at 298.15 K (kcal/mol): -1842.158091012