Molecule SMILES: CC1(OCCO1)CC#C
Rotational constants A, B, C (GHz): 2.32598, 1.55158, 1.20816
Dipole moment mu (Debye): 0.9377
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1113.0575
Zero-point vibrational energy (Hartree): 0.157032
Internal energy at 0 K (Hartree): -423.000864
Internal energy at 298.15 K (Hartree): -422.991596
Enthalpy at 298.15 K (Hartree): -422.990652
Free energy at 298.15 K (Hartree): -423.034953
Heat capacity at 298.15 K (cal/mol K): 34.489
Atomization energy at 0 K (kcal/mol): -1845.862904148
Atomization energy at 298.15 K (kcal/mol): -1856.9340454351
Atomization enthalpy at 298.15 K (kcal/mol): -1867.6029534531
Atomization free energy at 298.15 K (kcal/mol): -1717.7431366