Molecule SMILES: COCC(C)(CO)C#C
Rotational constants A, B, C (GHz): 2.16556, 1.1213, 1.00224
Dipole moment mu (Debye): 2.3428
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1352.8759
Zero-point vibrational energy (Hartree): 0.17892
Internal energy at 0 K (Hartree): -424.17604
Internal energy at 298.15 K (Hartree): -424.165046
Enthalpy at 298.15 K (Hartree): -424.164102
Free energy at 298.15 K (Hartree): -424.211949
Heat capacity at 298.15 K (cal/mol K): 39.688
Atomization energy at 0 K (kcal/mol): -1955.4448008181
Atomization energy at 298.15 K (kcal/mol): -1967.2099670591
Atomization enthalpy at 298.15 K (kcal/mol): -1979.064867087
Atomization free energy at 298.15 K (kcal/mol): -1815.0961378781