Molecule SMILES: O=CC1CCC(=C1)C#C
Rotational constants A, B, C (GHz): 4.23011, 0.87936, 0.75783
Dipole moment mu (Debye): 2.636
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1445.6904
Zero-point vibrational energy (Hartree): 0.134715
Internal energy at 0 K (Hartree): -384.684953
Internal energy at 298.15 K (Hartree): -384.67624
Enthalpy at 298.15 K (Hartree): -384.675296
Free energy at 298.15 K (Hartree): -384.719161
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1784.6443811261
Atomization energy at 298.15 K (kcal/mol): -1794.287311929
Atomization enthalpy at 298.15 K (kcal/mol): -1803.770227937
Atomization free energy at 298.15 K (kcal/mol): -1670.2262725931