Molecule SMILES: CCC(CO)N(C)C=O
Rotational constants A, B, C (GHz): 1.65801, 1.33229, 1.03801
Dipole moment mu (Debye): 4.6304
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1341.4314
Zero-point vibrational energy (Hartree): 0.191957
Internal energy at 0 K (Hartree): -441.504351
Internal energy at 298.15 K (Hartree): -441.493122
Enthalpy at 298.15 K (Hartree): -441.492178
Free energy at 298.15 K (Hartree): -441.541391
Heat capacity at 298.15 K (cal/mol K): 39.02
Atomization energy at 0 K (kcal/mol): -2012.516116859
Atomization energy at 298.15 K (kcal/mol): -2025.0217437201
Atomization enthalpy at 298.15 K (kcal/mol): -2037.4696397531
Atomization free energy at 298.15 K (kcal/mol): -1865.883578793