Molecule SMILES: OC1CCC(O)C1C#C
Rotational constants A, B, C (GHz): 2.107, 1.58049, 1.13557
Dipole moment mu (Debye): 1.4859
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1132.1991
Zero-point vibrational energy (Hartree): 0.158664
Internal energy at 0 K (Hartree): -423.000713
Internal energy at 298.15 K (Hartree): -422.991522
Enthalpy at 298.15 K (Hartree): -422.990578
Free energy at 298.15 K (Hartree): -423.034727
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -1845.7681502891
Atomization energy at 298.15 K (kcal/mol): -1856.8876097691
Atomization enthalpy at 298.15 K (kcal/mol): -1867.556517787
Atomization free energy at 298.15 K (kcal/mol): -1717.601319566