Molecule SMILES: CC12CC1CC(=C2)C#C
Rotational constants A, B, C (GHz): 3.92445, 1.08078, 0.94969
Dipole moment mu (Debye): 0.927
Isotropic polarizability alpha (Bohr^3): 92.65
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1284.8285
Zero-point vibrational energy (Hartree): 0.158705
Internal energy at 0 K (Hartree): -348.733475
Internal energy at 298.15 K (Hartree): -348.724988
Enthalpy at 298.15 K (Hartree): -348.724044
Free energy at 298.15 K (Hartree): -348.766096
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1951.425605673
Atomization energy at 298.15 K (kcal/mol): -1962.9880865071
Atomization enthalpy at 298.15 K (kcal/mol): -1973.656994525
Atomization free energy at 298.15 K (kcal/mol): -1822.8967022571