Molecule SMILES: CC(C)(C(=NO)C#C)O
Rotational constants A, B, C (GHz): 1.96265, 1.57732, 1.06974
Dipole moment mu (Debye): 1.6707
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1179.3566
Zero-point vibrational energy (Hartree): 0.142254
Internal energy at 0 K (Hartree): -439.002212
Internal energy at 298.15 K (Hartree): -438.991662
Enthalpy at 298.15 K (Hartree): -438.990718
Free energy at 298.15 K (Hartree): -439.037149
Heat capacity at 298.15 K (cal/mol K): 38.966
Atomization energy at 0 K (kcal/mol): -1698.104614936
Atomization energy at 298.15 K (kcal/mol): -1707.482109432
Atomization enthalpy at 298.15 K (kcal/mol): -1717.558021445
Atomization free energy at 298.15 K (kcal/mol): -1576.894348987