Molecule SMILES: CCC#CCC1(CC1)O
Rotational constants A, B, C (GHz): 4.42244, 0.63381, 0.61648
Dipole moment mu (Debye): 1.6875
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1929.1817
Zero-point vibrational energy (Hartree): 0.180241
Internal energy at 0 K (Hartree): -387.055495
Internal energy at 298.15 K (Hartree): -387.045068
Enthalpy at 298.15 K (Hartree): -387.044124
Free energy at 298.15 K (Hartree): -387.092607
Heat capacity at 298.15 K (cal/mol K): 37.785
Atomization energy at 0 K (kcal/mol): -2016.4775811761
Atomization energy at 298.15 K (kcal/mol): -2028.5991725291
Atomization enthalpy at 298.15 K (kcal/mol): -2040.454072557
Atomization free energy at 298.15 K (kcal/mol): -1877.1398352351