Molecule SMILES: CCOC(C)CC#C
Rotational constants A, B, C (GHz): 2.41838, 1.37513, 0.93713
Dipole moment mu (Debye): 1.3842
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1288.3534
Zero-point vibrational energy (Hartree): 0.17328
Internal energy at 0 K (Hartree): -348.9722
Internal energy at 298.15 K (Hartree): -348.962052
Enthalpy at 298.15 K (Hartree): -348.961107
Free energy at 298.15 K (Hartree): -349.008022
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1868.057269969
Atomization energy at 298.15 K (kcal/mol): -1879.46475608
Atomization enthalpy at 298.15 K (kcal/mol): -1890.726660103
Atomization free energy at 298.15 K (kcal/mol): -1737.037155823