Molecule SMILES: CCC(C)(C#C)C(C)C
Rotational constants A, B, C (GHz): 1.93456, 1.34378, 1.00685
Dipole moment mu (Debye): 0.5271
Isotropic polarizability alpha (Bohr^3): 94.45
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1374.3364
Zero-point vibrational energy (Hartree): 0.225304
Internal energy at 0 K (Hartree): -352.335413
Internal energy at 298.15 K (Hartree): -352.323785
Enthalpy at 298.15 K (Hartree): -352.322841
Free energy at 298.15 K (Hartree): -352.371403
Heat capacity at 298.15 K (cal/mol K): 43.815
Atomization energy at 0 K (kcal/mol): -2328.1192583731
Atomization energy at 298.15 K (kcal/mol): -2343.0420499021
Atomization enthalpy at 298.15 K (kcal/mol): -2357.26893395
Atomization free energy at 298.15 K (kcal/mol): -2161.591547462