Molecule SMILES: CC(CCO)N(C)C=O
Rotational constants A, B, C (GHz): 2.04609, 0.98243, 0.7938
Dipole moment mu (Debye): 2.6621
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1539.7878
Zero-point vibrational energy (Hartree): 0.192002
Internal energy at 0 K (Hartree): -441.506495
Internal energy at 298.15 K (Hartree): -441.495346
Enthalpy at 298.15 K (Hartree): -441.494402
Free energy at 298.15 K (Hartree): -441.543642
Heat capacity at 298.15 K (cal/mol K): 38.936
Atomization energy at 0 K (kcal/mol): -2013.861496155
Atomization energy at 298.15 K (kcal/mol): -2026.417323736
Atomization enthalpy at 298.15 K (kcal/mol): -2038.865219769
Atomization free energy at 298.15 K (kcal/mol): -1867.296101552