Molecule SMILES: CCOC(CC)CC#C
Rotational constants A, B, C (GHz): 1.662, 1.2225, 0.75665
Dipole moment mu (Debye): 0.7794
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1587.7981
Zero-point vibrational energy (Hartree): 0.201719
Internal energy at 0 K (Hartree): -388.260434
Internal energy at 298.15 K (Hartree): -388.248904
Enthalpy at 298.15 K (Hartree): -388.24796
Free energy at 298.15 K (Hartree): -388.298248
Heat capacity at 298.15 K (cal/mol K): 40.79
Atomization energy at 0 K (kcal/mol): -2144.736028213
Atomization energy at 298.15 K (kcal/mol): -2157.942582627
Atomization enthalpy at 298.15 K (kcal/mol): -2170.983474665
Atomization free energy at 298.15 K (kcal/mol): -1992.467831818