Molecule SMILES: CCCC1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.11496, 1.05968, 0.86478
Dipole moment mu (Debye): 0.7711
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1509.3196
Zero-point vibrational energy (Hartree): 0.203434
Internal energy at 0 K (Hartree): -351.122494
Internal energy at 298.15 K (Hartree): -351.111751
Enthalpy at 298.15 K (Hartree): -351.110806
Free energy at 298.15 K (Hartree): -351.15851
Heat capacity at 298.15 K (cal/mol K): 39.529
Atomization energy at 0 K (kcal/mol): -2194.8532895161
Atomization energy at 298.15 K (kcal/mol): -2208.5543210221
Atomization enthalpy at 298.15 K (kcal/mol): -2221.594585551
Atomization free energy at 298.15 K (kcal/mol): -2041.712855611