Molecule SMILES: O=CC1CC=C(C1)C#C
Rotational constants A, B, C (GHz): 4.73027, 0.84998, 0.7442
Dipole moment mu (Debye): 2.3739
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1459.5579
Zero-point vibrational energy (Hartree): 0.134584
Internal energy at 0 K (Hartree): -384.685221
Internal energy at 298.15 K (Hartree): -384.676536
Enthalpy at 298.15 K (Hartree): -384.675592
Free energy at 298.15 K (Hartree): -384.719351
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1784.8125535381
Atomization energy at 298.15 K (kcal/mol): -1794.4730545931
Atomization enthalpy at 298.15 K (kcal/mol): -1803.955970601
Atomization free energy at 298.15 K (kcal/mol): -1670.345499303