Molecule SMILES: OC1CCC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.18921, 1.06461, 1.02124
Dipole moment mu (Debye): 2.4094
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1250.5385
Zero-point vibrational energy (Hartree): 0.157686
Internal energy at 0 K (Hartree): -422.998049
Internal energy at 298.15 K (Hartree): -422.988762
Enthalpy at 298.15 K (Hartree): -422.987817
Free energy at 298.15 K (Hartree): -423.032194
Heat capacity at 298.15 K (cal/mol K): 35.726
Atomization energy at 0 K (kcal/mol): -1844.096466313
Atomization energy at 298.15 K (kcal/mol): -1855.1556849291
Atomization enthalpy at 298.15 K (kcal/mol): -1865.823965438
Atomization free energy at 298.15 K (kcal/mol): -1716.0118392691