Molecule SMILES: CCOC1(CC1C)C#C
Rotational constants A, B, C (GHz): 1.82113, 1.37228, 0.91704
Dipole moment mu (Debye): 0.8323
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1388.9128
Zero-point vibrational energy (Hartree): 0.178649
Internal energy at 0 K (Hartree): -387.041364
Internal energy at 298.15 K (Hartree): -387.030818
Enthalpy at 298.15 K (Hartree): -387.029874
Free energy at 298.15 K (Hartree): -387.07705
Heat capacity at 298.15 K (cal/mol K): 38.539
Atomization energy at 0 K (kcal/mol): -2007.610251497
Atomization energy at 298.15 K (kcal/mol): -2019.657169279
Atomization enthalpy at 298.15 K (kcal/mol): -2031.512069307
Atomization free energy at 298.15 K (kcal/mol): -1867.377677722