Molecule SMILES: COC(C)(CO)CC#C
Rotational constants A, B, C (GHz): 2.63825, 1.12987, 0.97906
Dipole moment mu (Debye): 1.7615
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1302.4988
Zero-point vibrational energy (Hartree): 0.178492
Internal energy at 0 K (Hartree): -424.179552
Internal energy at 298.15 K (Hartree): -424.168728
Enthalpy at 298.15 K (Hartree): -424.167784
Free energy at 298.15 K (Hartree): -424.214934
Heat capacity at 298.15 K (cal/mol K): 39.867
Atomization energy at 0 K (kcal/mol): -1957.6486124261
Atomization energy at 298.15 K (kcal/mol): -1969.5204551971
Atomization enthalpy at 298.15 K (kcal/mol): -1981.375355225
Atomization free energy at 298.15 K (kcal/mol): -1816.969252243