Molecule SMILES: CC(C)(CCC#C)C#C
Rotational constants A, B, C (GHz): 2.95186, 0.81906, 0.75116
Dipole moment mu (Debye): 0.7235
Isotropic polarizability alpha (Bohr^3): 91.07
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1601.1353
Zero-point vibrational energy (Hartree): 0.178052
Internal energy at 0 K (Hartree): -349.894784
Internal energy at 298.15 K (Hartree): -349.883839
Enthalpy at 298.15 K (Hartree): -349.882895
Free energy at 298.15 K (Hartree): -349.930659
Heat capacity at 298.15 K (cal/mol K): 40.642
Atomization energy at 0 K (kcal/mol): -2052.3058350401
Atomization energy at 298.15 K (kcal/mol): -2064.1030042401
Atomization enthalpy at 298.15 K (kcal/mol): -2075.957904268
Atomization free energy at 298.15 K (kcal/mol): -1912.4478841381