Molecule SMILES: O=CC#CC12CC1CC2
Rotational constants A, B, C (GHz): 5.05855, 0.71731, 0.67291
Dipole moment mu (Debye): 4.6166
Isotropic polarizability alpha (Bohr^3): 91.5
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1649.2815
Zero-point vibrational energy (Hartree): 0.135162
Internal energy at 0 K (Hartree): -384.644572
Internal energy at 298.15 K (Hartree): -384.635987
Enthalpy at 298.15 K (Hartree): -384.635042
Free energy at 298.15 K (Hartree): -384.678878
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1759.304940197
Atomization energy at 298.15 K (kcal/mol): -1769.028192152
Atomization enthalpy at 298.15 K (kcal/mol): -1778.510480651
Atomization free energy at 298.15 K (kcal/mol): -1644.948327546