Molecule SMILES: O=CCC#CC1CO1
Rotational constants A, B, C (GHz): 10.03805, 0.67222, 0.65883
Dipole moment mu (Debye): 2.0856
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1610.8646
Zero-point vibrational energy (Hartree): 0.104301
Internal energy at 0 K (Hartree): -382.489311
Internal energy at 298.15 K (Hartree): -382.480841
Enthalpy at 298.15 K (Hartree): -382.479897
Free energy at 298.15 K (Hartree): -382.524784
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1429.392083447
Atomization energy at 298.15 K (kcal/mol): -1436.5205856871
Atomization enthalpy at 298.15 K (kcal/mol): -1444.225141189
Atomization free energy at 298.15 K (kcal/mol): -1338.009830304