Molecule SMILES: CCCC#CCC(C)C
Rotational constants A, B, C (GHz): 5.68097, 0.46068, 0.44029
Dipole moment mu (Debye): 0.1387
Isotropic polarizability alpha (Bohr^3): 100.38
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 2635.1494
Zero-point vibrational energy (Hartree): 0.226292
Internal energy at 0 K (Hartree): -352.352204
Internal energy at 298.15 K (Hartree): -352.340292
Enthalpy at 298.15 K (Hartree): -352.339348
Free energy at 298.15 K (Hartree): -352.391377
Heat capacity at 298.15 K (cal/mol K): 42.034
Atomization energy at 0 K (kcal/mol): -2338.655761992
Atomization energy at 298.15 K (kcal/mol): -2353.4003409651
Atomization enthalpy at 298.15 K (kcal/mol): -2367.627225013
Atomization free energy at 298.15 K (kcal/mol): -2174.125412228