Molecule SMILES: C#CC12CC(C1)CC=C2
Rotational constants A, B, C (GHz): 3.56661, 1.38131, 1.18395
Dipole moment mu (Debye): 0.9422
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1087.7226
Zero-point vibrational energy (Hartree): 0.160508
Internal energy at 0 K (Hartree): -348.720354
Internal energy at 298.15 K (Hartree): -348.712793
Enthalpy at 298.15 K (Hartree): -348.711849
Free energy at 298.15 K (Hartree): -348.751859
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1943.192060084
Atomization energy at 298.15 K (kcal/mol): -1955.3356142521
Atomization enthalpy at 298.15 K (kcal/mol): -1966.00452227
Atomization free energy at 298.15 K (kcal/mol): -1813.9628566241