Molecule SMILES: CCOC1(C)CC1C#C
Rotational constants A, B, C (GHz): 2.01868, 1.26219, 0.90248
Dipole moment mu (Debye): 1.8192
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1394.885
Zero-point vibrational energy (Hartree): 0.178661
Internal energy at 0 K (Hartree): -387.041688
Internal energy at 298.15 K (Hartree): -387.031226
Enthalpy at 298.15 K (Hartree): -387.030282
Free energy at 298.15 K (Hartree): -387.077339
Heat capacity at 298.15 K (cal/mol K): 38.5
Atomization energy at 0 K (kcal/mol): -2007.8135644131
Atomization energy at 298.15 K (kcal/mol): -2019.913192951
Atomization enthalpy at 298.15 K (kcal/mol): -2031.768092979
Atomization free energy at 298.15 K (kcal/mol): -1867.559027823