Molecule SMILES: CC1CC2(CC1C2)C#C
Rotational constants A, B, C (GHz): 3.58085, 1.17902, 1.07577
Dipole moment mu (Debye): 0.8175
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1216.114
Zero-point vibrational energy (Hartree): 0.183372
Internal energy at 0 K (Hartree): -349.922034
Internal energy at 298.15 K (Hartree): -349.913722
Enthalpy at 298.15 K (Hartree): -349.912778
Free energy at 298.15 K (Hartree): -349.95438
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -2069.40545529
Atomization energy at 298.15 K (kcal/mol): -2082.8548556871
Atomization enthalpy at 298.15 K (kcal/mol): -2094.709755715
Atomization free energy at 298.15 K (kcal/mol): -1927.3330251271