Molecule SMILES: CC1OCC(CC#C)O1
Rotational constants A, B, C (GHz): 3.45328, 0.97619, 0.80711
Dipole moment mu (Debye): 0.8808
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1426.4704
Zero-point vibrational energy (Hartree): 0.157497
Internal energy at 0 K (Hartree): -423.000264
Internal energy at 298.15 K (Hartree): -422.990901
Enthalpy at 298.15 K (Hartree): -422.989957
Free energy at 298.15 K (Hartree): -423.035382
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1845.4863987481
Atomization energy at 298.15 K (kcal/mol): -1856.49792668
Atomization enthalpy at 298.15 K (kcal/mol): -1867.166834698
Atomization free energy at 298.15 K (kcal/mol): -1718.0123379611