Molecule SMILES: OCC(O)C#CC1CC1
Rotational constants A, B, C (GHz): 5.12766, 0.57993, 0.54509
Dipole moment mu (Debye): 3.2931
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 2019.1867
Zero-point vibrational energy (Hartree): 0.157911
Internal energy at 0 K (Hartree): -422.976135
Internal energy at 298.15 K (Hartree): -422.966177
Enthalpy at 298.15 K (Hartree): -422.965233
Free energy at 298.15 K (Hartree): -423.012631
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -1830.3452340871
Atomization energy at 298.15 K (kcal/mol): -1840.983394164
Atomization enthalpy at 298.15 K (kcal/mol): -1851.652302182
Atomization free energy at 298.15 K (kcal/mol): -1703.735880702