Molecule SMILES: CC(C)(CO)C#C
Rotational constants A, B, C (GHz): 3.943, 1.84396, 1.74441
Dipole moment mu (Debye): 1.2828
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 820.2194
Zero-point vibrational energy (Hartree): 0.145036
Internal energy at 0 K (Hartree): -309.68579
Internal energy at 298.15 K (Hartree): -309.676922
Enthalpy at 298.15 K (Hartree): -309.675978
Free energy at 298.15 K (Hartree): -309.718145
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1592.523088141
Atomization energy at 298.15 K (kcal/mol): -1602.067500031
Atomization enthalpy at 298.15 K (kcal/mol): -1611.551671057
Atomization free energy at 298.15 K (kcal/mol): -1481.825480469