Molecule SMILES: CC#CC(=NO)C(C)O
Rotational constants A, B, C (GHz): 2.29397, 1.01307, 0.77586
Dipole moment mu (Debye): 1.3319
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1513.2155
Zero-point vibrational energy (Hartree): 0.143366
Internal energy at 0 K (Hartree): -439.019743
Internal energy at 298.15 K (Hartree): -439.008709
Enthalpy at 298.15 K (Hartree): -439.007765
Free energy at 298.15 K (Hartree): -439.057298
Heat capacity at 298.15 K (cal/mol K): 37.962
Atomization energy at 0 K (kcal/mol): -1709.1054752151
Atomization energy at 298.15 K (kcal/mol): -1718.1792553551
Atomization enthalpy at 298.15 K (kcal/mol): -1728.2551673681
Atomization free energy at 298.15 K (kcal/mol): -1589.5380278281