Molecule SMILES: COC(C)C(O)CC#C
Rotational constants A, B, C (GHz): 3.17767, 0.85595, 0.76918
Dipole moment mu (Debye): 2.892
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1565.0885
Zero-point vibrational energy (Hartree): 0.17843
Internal energy at 0 K (Hartree): -424.183731
Internal energy at 298.15 K (Hartree): -424.172646
Enthalpy at 298.15 K (Hartree): -424.171702
Free energy at 298.15 K (Hartree): -424.22035
Heat capacity at 298.15 K (cal/mol K): 39.654
Atomization energy at 0 K (kcal/mol): -1960.2709725371
Atomization energy at 298.15 K (kcal/mol): -1971.9790354591
Atomization enthalpy at 298.15 K (kcal/mol): -1983.833935487
Atomization free energy at 298.15 K (kcal/mol): -1820.367840987