Molecule SMILES: CC1(CC1)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.11004, 1.38554, 1.2677
Dipole moment mu (Debye): 0.4923
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1205.4966
Zero-point vibrational energy (Hartree): 0.202575
Internal energy at 0 K (Hartree): -351.11464
Internal energy at 298.15 K (Hartree): -351.104129
Enthalpy at 298.15 K (Hartree): -351.103185
Free energy at 298.15 K (Hartree): -351.149618
Heat capacity at 298.15 K (cal/mol K): 40.841
Atomization energy at 0 K (kcal/mol): -2189.9248338301
Atomization energy at 298.15 K (kcal/mol): -2203.7714474241
Atomization enthalpy at 298.15 K (kcal/mol): -2216.812339462
Atomization free energy at 298.15 K (kcal/mol): -2036.133045583