Molecule SMILES: CCCC(C#C)C(C)C
Rotational constants A, B, C (GHz): 2.09004, 0.98891, 0.7077
Dipole moment mu (Debye): 0.5309
Isotropic polarizability alpha (Bohr^3): 95.57
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1713.3694
Zero-point vibrational energy (Hartree): 0.225727
Internal energy at 0 K (Hartree): -352.339405
Internal energy at 298.15 K (Hartree): -352.327746
Enthalpy at 298.15 K (Hartree): -352.326802
Free energy at 298.15 K (Hartree): -352.376456
Heat capacity at 298.15 K (cal/mol K): 42.735
Atomization energy at 0 K (kcal/mol): -2330.624274301
Atomization energy at 298.15 K (kcal/mol): -2345.5276130511
Atomization enthalpy at 298.15 K (kcal/mol): -2359.754497099
Atomization free energy at 298.15 K (kcal/mol): -2164.7623504391