Molecule SMILES: CCCC#CC(C)CC
Rotational constants A, B, C (GHz): 3.9437, 0.50865, 0.46473
Dipole moment mu (Debye): 0.208
Isotropic polarizability alpha (Bohr^3): 100.4
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 2508.1059
Zero-point vibrational energy (Hartree): 0.226417
Internal energy at 0 K (Hartree): -352.350214
Internal energy at 298.15 K (Hartree): -352.338199
Enthalpy at 298.15 K (Hartree): -352.337255
Free energy at 298.15 K (Hartree): -352.389748
Heat capacity at 298.15 K (cal/mol K): 42.1
Atomization energy at 0 K (kcal/mol): -2337.407019082
Atomization energy at 298.15 K (kcal/mol): -2352.0869646281
Atomization enthalpy at 298.15 K (kcal/mol): -2366.313848676
Atomization free energy at 298.15 K (kcal/mol): -2173.1032000671