Molecule SMILES: CC(C)(CC#C)C1CC1
Rotational constants A, B, C (GHz): 3.29591, 0.96248, 0.91203
Dipole moment mu (Debye): 0.6348
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1414.3771
Zero-point vibrational energy (Hartree): 0.202953
Internal energy at 0 K (Hartree): -351.115659
Internal energy at 298.15 K (Hartree): -351.105231
Enthalpy at 298.15 K (Hartree): -351.104286
Free energy at 298.15 K (Hartree): -351.150685
Heat capacity at 298.15 K (cal/mol K): 39.973
Atomization energy at 0 K (kcal/mol): -2190.564265501
Atomization energy at 298.15 K (kcal/mol): -2204.4629623421
Atomization enthalpy at 298.15 K (kcal/mol): -2217.503226871
Atomization free energy at 298.15 K (kcal/mol): -2036.8025976861