Molecule SMILES: C#CC12CC(C1)C2
Rotational constants A, B, C (GHz): 6.21612, 2.01519, 2.01511
Dipole moment mu (Debye): 0.6199
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 703.5632
Zero-point vibrational energy (Hartree): 0.12584
Internal energy at 0 K (Hartree): -271.300649
Internal energy at 298.15 K (Hartree): -271.294643
Enthalpy at 298.15 K (Hartree): -271.293699
Free energy at 298.15 K (Hartree): -271.330151
Heat capacity at 298.15 K (cal/mol K): 24.014
Atomization energy at 0 K (kcal/mol): -1487.862117049
Atomization energy at 298.15 K (kcal/mol): -1497.425981718
Atomization enthalpy at 298.15 K (kcal/mol): -1505.724160734
Atomization free energy at 298.15 K (kcal/mol): -1389.001211644