Molecule SMILES: CC(C)(CO)N=COC
Rotational constants A, B, C (GHz): 3.62501, 0.72126, 0.71418
Dipole moment mu (Debye): 2.1825
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1720.4675
Zero-point vibrational energy (Hartree): 0.189984
Internal energy at 0 K (Hartree): -441.475857
Internal energy at 298.15 K (Hartree): -441.464291
Enthalpy at 298.15 K (Hartree): -441.463347
Free energy at 298.15 K (Hartree): -441.513232
Heat capacity at 298.15 K (cal/mol K): 40.564
Atomization energy at 0 K (kcal/mol): -1994.6358754131
Atomization energy at 298.15 K (kcal/mol): -2006.9300317411
Atomization enthalpy at 298.15 K (kcal/mol): -2019.377927774
Atomization free energy at 298.15 K (kcal/mol): -1848.2135528621