Molecule SMILES: C1CC(C1)CC#CCO
Rotational constants A, B, C (GHz): 4.80428, 0.56106, 0.5375
Dipole moment mu (Debye): 1.2409
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 2100.5691
Zero-point vibrational energy (Hartree): 0.181428
Internal energy at 0 K (Hartree): -387.043589
Internal energy at 298.15 K (Hartree): -387.033375
Enthalpy at 298.15 K (Hartree): -387.032431
Free energy at 298.15 K (Hartree): -387.081726
Heat capacity at 298.15 K (cal/mol K): 35.918
Atomization energy at 0 K (kcal/mol): -2009.006459022
Atomization energy at 298.15 K (kcal/mol): -2021.261709792
Atomization enthalpy at 298.15 K (kcal/mol): -2033.11660982
Atomization free energy at 298.15 K (kcal/mol): -1870.3119098061