Molecule SMILES: CC1C2CC1C(C2)C#C
Rotational constants A, B, C (GHz): 3.93483, 1.11398, 1.05913
Dipole moment mu (Debye): 0.9025
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1235.1732
Zero-point vibrational energy (Hartree): 0.183559
Internal energy at 0 K (Hartree): -349.91608
Internal energy at 298.15 K (Hartree): -349.907774
Enthalpy at 298.15 K (Hartree): -349.90683
Free energy at 298.15 K (Hartree): -349.948521
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -2065.6692667041
Atomization energy at 298.15 K (kcal/mol): -2079.1224321551
Atomization enthalpy at 298.15 K (kcal/mol): -2090.977332183
Atomization free energy at 298.15 K (kcal/mol): -1923.6564498961