Molecule SMILES: CC12CCC1(O2)C#C
Rotational constants A, B, C (GHz): 3.30195, 1.87079, 1.45692
Dipole moment mu (Debye): 1.912
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 903.257
Zero-point vibrational energy (Hartree): 0.128203
Internal energy at 0 K (Hartree): -346.543049
Internal energy at 298.15 K (Hartree): -346.535225
Enthalpy at 298.15 K (Hartree): -346.534281
Free energy at 298.15 K (Hartree): -346.574793
Heat capacity at 298.15 K (cal/mol K): 29.82
Atomization energy at 0 K (kcal/mol): -1599.446394938
Atomization energy at 298.15 K (kcal/mol): -1608.7580009891
Atomization enthalpy at 298.15 K (kcal/mol): -1617.648548501
Atomization free energy at 298.15 K (kcal/mol): -1492.6092226341