Molecule SMILES: CC(C)C(C#C)C(C)C
Rotational constants A, B, C (GHz): 1.84742, 1.30951, 0.93693
Dipole moment mu (Debye): 0.5735
Isotropic polarizability alpha (Bohr^3): 94.6
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1434.1201
Zero-point vibrational energy (Hartree): 0.225577
Internal energy at 0 K (Hartree): -352.338966
Internal energy at 298.15 K (Hartree): -352.32745
Enthalpy at 298.15 K (Hartree): -352.326506
Free energy at 298.15 K (Hartree): -352.374876
Heat capacity at 298.15 K (cal/mol K): 43.26
Atomization energy at 0 K (kcal/mol): -2330.3487978501
Atomization energy at 298.15 K (kcal/mol): -2345.3418703871
Atomization enthalpy at 298.15 K (kcal/mol): -2359.568754435
Atomization free energy at 298.15 K (kcal/mol): -2163.770886219