Molecule SMILES: COC(C)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.08268, 1.19121, 1.1623
Dipole moment mu (Debye): 1.3674
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1275.1293
Zero-point vibrational energy (Hartree): 0.176993
Internal energy at 0 K (Hartree): -424.18212
Internal energy at 298.15 K (Hartree): -424.170698
Enthalpy at 298.15 K (Hartree): -424.169754
Free energy at 298.15 K (Hartree): -424.218369
Heat capacity at 298.15 K (cal/mol K): 41.239
Atomization energy at 0 K (kcal/mol): -1959.2600555381
Atomization energy at 298.15 K (kcal/mol): -1970.7566479271
Atomization enthalpy at 298.15 K (kcal/mol): -1982.611547955
Atomization free energy at 298.15 K (kcal/mol): -1819.124745658