Molecule SMILES: CC1CC1C#CCCO
Rotational constants A, B, C (GHz): 4.03686, 0.58457, 0.53744
Dipole moment mu (Debye): 1.6183
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 2080.7938
Zero-point vibrational energy (Hartree): 0.180695
Internal energy at 0 K (Hartree): -387.051914
Internal energy at 298.15 K (Hartree): -387.041248
Enthalpy at 298.15 K (Hartree): -387.040303
Free energy at 298.15 K (Hartree): -387.089544
Heat capacity at 298.15 K (cal/mol K): 37.558
Atomization energy at 0 K (kcal/mol): -2014.2304714471
Atomization energy at 298.15 K (kcal/mol): -2026.2020881491
Atomization enthalpy at 298.15 K (kcal/mol): -2038.056360668
Atomization free energy at 298.15 K (kcal/mol): -1875.2177751681