Molecule SMILES: CC1(CC1)C#CCCO
Rotational constants A, B, C (GHz): 4.31029, 0.57909, 0.53735
Dipole moment mu (Debye): 1.5114
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 2092.2847
Zero-point vibrational energy (Hartree): 0.180413
Internal energy at 0 K (Hartree): -387.051514
Internal energy at 298.15 K (Hartree): -387.040844
Enthalpy at 298.15 K (Hartree): -387.0399
Free energy at 298.15 K (Hartree): -387.088828
Heat capacity at 298.15 K (cal/mol K): 37.936
Atomization energy at 0 K (kcal/mol): -2013.9794678471
Atomization energy at 298.15 K (kcal/mol): -2025.9485745131
Atomization enthalpy at 298.15 K (kcal/mol): -2037.803474541
Atomization free energy at 298.15 K (kcal/mol): -1874.7684787241