Molecule SMILES: CC(C)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.15572, 2.01053, 1.09254
Dipole moment mu (Debye): 0.602
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1095.7846
Zero-point vibrational energy (Hartree): 0.149826
Internal energy at 0 K (Hartree): -310.604445
Internal energy at 298.15 K (Hartree): -310.594878
Enthalpy at 298.15 K (Hartree): -310.593934
Free energy at 298.15 K (Hartree): -310.638237
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -1774.306170351
Atomization energy at 298.15 K (kcal/mol): -1784.3017612121
Atomization enthalpy at 298.15 K (kcal/mol): -1794.378300734
Atomization free energy at 298.15 K (kcal/mol): -1655.639198379