Molecule SMILES: CC(C)(CC#C)C#C
Rotational constants A, B, C (GHz): 3.90792, 1.25429, 1.20342
Dipole moment mu (Debye): 0.1669
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1082.9212
Zero-point vibrational energy (Hartree): 0.149583
Internal energy at 0 K (Hartree): -310.609538
Internal energy at 298.15 K (Hartree): -310.599995
Enthalpy at 298.15 K (Hartree): -310.599051
Free energy at 298.15 K (Hartree): -310.642967
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -1777.502073688
Atomization energy at 298.15 K (kcal/mol): -1787.512724765
Atomization enthalpy at 298.15 K (kcal/mol): -1797.589264287
Atomization free energy at 298.15 K (kcal/mol): -1658.607315949