Molecule SMILES: CC12CC(CC1)C2C#C
Rotational constants A, B, C (GHz): 2.32982, 1.62021, 1.32449
Dipole moment mu (Debye): 0.6226
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1089.8049
Zero-point vibrational energy (Hartree): 0.183246
Internal energy at 0 K (Hartree): -349.925299
Internal energy at 298.15 K (Hartree): -349.91694
Enthalpy at 298.15 K (Hartree): -349.915996
Free energy at 298.15 K (Hartree): -349.957603
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -2071.454272175
Atomization energy at 298.15 K (kcal/mol): -2084.8741796491
Atomization enthalpy at 298.15 K (kcal/mol): -2096.729079677
Atomization free energy at 298.15 K (kcal/mol): -1929.3554866341