Molecule SMILES: CC#CC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.15399, 0.92437, 0.85136
Dipole moment mu (Debye): 0.1199
Isotropic polarizability alpha (Bohr^3): 91.42
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1434.7359
Zero-point vibrational energy (Hartree): 0.159175
Internal energy at 0 K (Hartree): -348.733622
Internal energy at 298.15 K (Hartree): -348.724824
Enthalpy at 298.15 K (Hartree): -348.723879
Free energy at 298.15 K (Hartree): -348.768885
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1951.5178494961
Atomization energy at 298.15 K (kcal/mol): -1962.8851750311
Atomization enthalpy at 298.15 K (kcal/mol): -1973.55345554
Atomization free energy at 298.15 K (kcal/mol): -1824.6468248581