Molecule SMILES: COC(C)(CCO)C#C
Rotational constants A, B, C (GHz): 2.18809, 1.03377, 0.95586
Dipole moment mu (Debye): 0.64
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1396.767
Zero-point vibrational energy (Hartree): 0.177975
Internal energy at 0 K (Hartree): -424.173502
Internal energy at 298.15 K (Hartree): -424.162246
Enthalpy at 298.15 K (Hartree): -424.161302
Free energy at 298.15 K (Hartree): -424.209809
Heat capacity at 298.15 K (cal/mol K): 40.397
Atomization energy at 0 K (kcal/mol): -1953.8521829761
Atomization energy at 298.15 K (kcal/mol): -1965.4529418591
Atomization enthalpy at 298.15 K (kcal/mol): -1977.307841887
Atomization free energy at 298.15 K (kcal/mol): -1813.753268618