Molecule SMILES: CC(CO)C1CN=CO1
Rotational constants A, B, C (GHz): 3.38706, 1.00769, 0.83315
Dipole moment mu (Debye): 2.2422
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1385.4509
Zero-point vibrational energy (Hartree): 0.170996
Internal energy at 0 K (Hartree): -440.296974
Internal energy at 298.15 K (Hartree): -440.287562
Enthalpy at 298.15 K (Hartree): -440.286618
Free energy at 298.15 K (Hartree): -440.331863
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1882.7278028801
Atomization energy at 298.15 K (kcal/mol): -1894.596508106
Atomization enthalpy at 298.15 K (kcal/mol): -1905.858412129
Atomization free energy at 298.15 K (kcal/mol): -1748.116454727