Molecule SMILES: O=CC12CCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.08393, 1.80732, 1.1373
Dipole moment mu (Debye): 3.7523
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1067.9793
Zero-point vibrational energy (Hartree): 0.109475
Internal energy at 0 K (Hartree): -420.558384
Internal energy at 298.15 K (Hartree): -420.550069
Enthalpy at 298.15 K (Hartree): -420.549125
Free energy at 298.15 K (Hartree): -420.591484
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1568.8879616561
Atomization energy at 298.15 K (kcal/mol): -1577.002908044
Atomization enthalpy at 298.15 K (kcal/mol): -1585.299832042
Atomization free energy at 298.15 K (kcal/mol): -1466.889511251