Molecule SMILES: CC#CCOC(C)CO
Rotational constants A, B, C (GHz): 3.35493, 0.63303, 0.5701
Dipole moment mu (Debye): 2.2859
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 2012.8766
Zero-point vibrational energy (Hartree): 0.178797
Internal energy at 0 K (Hartree): -424.189965
Internal energy at 298.15 K (Hartree): -424.178461
Enthalpy at 298.15 K (Hartree): -424.177516
Free energy at 298.15 K (Hartree): -424.229763
Heat capacity at 298.15 K (cal/mol K): 38.976
Atomization energy at 0 K (kcal/mol): -1964.182863643
Atomization energy at 298.15 K (kcal/mol): -1975.6280002941
Atomization enthalpy at 298.15 K (kcal/mol): -1987.4822728131
Atomization free energy at 298.15 K (kcal/mol): -1826.274583204