Molecule SMILES: CCC#CC1OCC=C1
Rotational constants A, B, C (GHz): 4.96603, 0.67947, 0.65112
Dipole moment mu (Debye): 1.5163
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1800.2242
Zero-point vibrational energy (Hartree): 0.158347
Internal energy at 0 K (Hartree): -385.864185
Internal energy at 298.15 K (Hartree): -385.854734
Enthalpy at 298.15 K (Hartree): -385.85379
Free energy at 298.15 K (Hartree): -385.901343
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1896.7714543001
Atomization energy at 298.15 K (kcal/mol): -1907.7283889491
Atomization enthalpy at 298.15 K (kcal/mol): -1918.397296967
Atomization free energy at 298.15 K (kcal/mol): -1770.8335355451