Molecule SMILES: OCCC1CC(O1)C#C
Rotational constants A, B, C (GHz): 5.9173, 0.67169, 0.63646
Dipole moment mu (Debye): 0.8259
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1732.817
Zero-point vibrational energy (Hartree): 0.156976
Internal energy at 0 K (Hartree): -422.964842
Internal energy at 298.15 K (Hartree): -422.95504
Enthalpy at 298.15 K (Hartree): -422.954096
Free energy at 298.15 K (Hartree): -423.000775
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1823.25877495
Atomization energy at 298.15 K (kcal/mol): -1833.9948264311
Atomization enthalpy at 298.15 K (kcal/mol): -1844.663734449
Atomization free energy at 298.15 K (kcal/mol): -1696.2961339981