Molecule SMILES: CCCC#CC1COC1
Rotational constants A, B, C (GHz): 7.23685, 0.48513, 0.4788
Dipole moment mu (Debye): 2.0922
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 2354.0081
Zero-point vibrational energy (Hartree): 0.181428
Internal energy at 0 K (Hartree): -387.047014
Internal energy at 298.15 K (Hartree): -387.036752
Enthalpy at 298.15 K (Hartree): -387.035808
Free energy at 298.15 K (Hartree): -387.085065
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -2011.1556773471
Atomization energy at 298.15 K (kcal/mol): -2023.3808076851
Atomization enthalpy at 298.15 K (kcal/mol): -2035.235707713
Atomization free energy at 298.15 K (kcal/mol): -1872.4071623571