Molecule SMILES: COCC(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.66211, 0.90221, 0.8254
Dipole moment mu (Debye): 4.4682
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1527.5906
Zero-point vibrational energy (Hartree): 0.191898
Internal energy at 0 K (Hartree): -441.499634
Internal energy at 298.15 K (Hartree): -441.488562
Enthalpy at 298.15 K (Hartree): -441.487618
Free energy at 298.15 K (Hartree): -441.536629
Heat capacity at 298.15 K (cal/mol K): 38.321
Atomization energy at 0 K (kcal/mol): -2009.5561569061
Atomization energy at 298.15 K (kcal/mol): -2022.1603026801
Atomization enthalpy at 298.15 K (kcal/mol): -2034.608198713
Atomization free energy at 298.15 K (kcal/mol): -1862.895380935