Molecule SMILES: CCC(CC#C)C#C
Rotational constants A, B, C (GHz): 2.94448, 1.31775, 0.95513
Dipole moment mu (Debye): 0.1801
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1216.0438
Zero-point vibrational energy (Hartree): 0.150475
Internal energy at 0 K (Hartree): -310.608617
Internal energy at 298.15 K (Hartree): -310.599108
Enthalpy at 298.15 K (Hartree): -310.598164
Free energy at 298.15 K (Hartree): -310.64277
Heat capacity at 298.15 K (cal/mol K): 34.592
Atomization energy at 0 K (kcal/mol): -1776.924137899
Atomization energy at 298.15 K (kcal/mol): -1786.9561242821
Atomization enthalpy at 298.15 K (kcal/mol): -1797.032663804
Atomization free energy at 298.15 K (kcal/mol): -1658.483696676