Molecule SMILES: CCC12CCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.56484, 1.3123, 1.00692
Dipole moment mu (Debye): 1.8492
Isotropic polarizability alpha (Bohr^3): 84.0
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1248.0171
Zero-point vibrational energy (Hartree): 0.15677
Internal energy at 0 K (Hartree): -385.831133
Internal energy at 298.15 K (Hartree): -385.821955
Enthalpy at 298.15 K (Hartree): -385.821011
Free energy at 298.15 K (Hartree): -385.865091
Heat capacity at 298.15 K (cal/mol K): 34.657
Atomization energy at 0 K (kcal/mol): -1876.0310268321
Atomization energy at 298.15 K (kcal/mol): -1887.1592714381
Atomization enthalpy at 298.15 K (kcal/mol): -1897.828179456
Atomization free energy at 298.15 K (kcal/mol): -1748.0850792771