Molecule SMILES: CC1C2CC=CC12C#C
Rotational constants A, B, C (GHz): 2.57212, 1.4641, 1.21266
Dipole moment mu (Debye): 1.07
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1117.8764
Zero-point vibrational energy (Hartree): 0.158665
Internal energy at 0 K (Hartree): -348.724142
Internal energy at 298.15 K (Hartree): -348.715646
Enthalpy at 298.15 K (Hartree): -348.714701
Free energy at 298.15 K (Hartree): -348.756729
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1945.569064176
Atomization energy at 298.15 K (kcal/mol): -1957.1258974291
Atomization enthalpy at 298.15 K (kcal/mol): -1967.794177938
Atomization free energy at 298.15 K (kcal/mol): -1817.0188254541