Molecule SMILES: OCC(C#C)C1CCC1
Rotational constants A, B, C (GHz): 2.60471, 1.05734, 0.79052
Dipole moment mu (Debye): 1.577
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1466.111
Zero-point vibrational energy (Hartree): 0.181402
Internal energy at 0 K (Hartree): -387.042326
Internal energy at 298.15 K (Hartree): -387.032558
Enthalpy at 298.15 K (Hartree): -387.031614
Free energy at 298.15 K (Hartree): -387.077372
Heat capacity at 298.15 K (cal/mol K): 36.314
Atomization energy at 0 K (kcal/mol): -2008.2139151551
Atomization energy at 298.15 K (kcal/mol): -2020.749034939
Atomization enthalpy at 298.15 K (kcal/mol): -2032.603934967
Atomization free energy at 298.15 K (kcal/mol): -1867.57973562