Molecule SMILES: COC(C)C(=O)CC#C
Rotational constants A, B, C (GHz): 3.17549, 0.90479, 0.73422
Dipole moment mu (Debye): 3.1486
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1548.7026
Zero-point vibrational energy (Hartree): 0.154104
Internal energy at 0 K (Hartree): -422.997973
Internal energy at 298.15 K (Hartree): -422.987171
Enthalpy at 298.15 K (Hartree): -422.986227
Free energy at 298.15 K (Hartree): -423.035062
Heat capacity at 298.15 K (cal/mol K): 37.596
Atomization energy at 0 K (kcal/mol): -1844.0487756291
Atomization energy at 298.15 K (kcal/mol): -1854.1573181101
Atomization enthalpy at 298.15 K (kcal/mol): -1864.826226128
Atomization free energy at 298.15 K (kcal/mol): -1717.811535081