Molecule SMILES: CC1CC1C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.02453, 1.35629, 1.20409
Dipole moment mu (Debye): 0.4778
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1248.9509
Zero-point vibrational energy (Hartree): 0.20276
Internal energy at 0 K (Hartree): -351.115734
Internal energy at 298.15 K (Hartree): -351.105167
Enthalpy at 298.15 K (Hartree): -351.104223
Free energy at 298.15 K (Hartree): -351.150361
Heat capacity at 298.15 K (cal/mol K): 40.558
Atomization energy at 0 K (kcal/mol): -2190.611328676
Atomization energy at 298.15 K (kcal/mol): -2204.4228017661
Atomization enthalpy at 298.15 K (kcal/mol): -2217.463693804
Atomization free energy at 298.15 K (kcal/mol): -2036.59928477