Molecule SMILES: CC(C#C)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.51184, 1.21766, 1.05182
Dipole moment mu (Debye): 0.5765
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1293.2439
Zero-point vibrational energy (Hartree): 0.203637
Internal energy at 0 K (Hartree): -351.120479
Internal energy at 298.15 K (Hartree): -351.110312
Enthalpy at 298.15 K (Hartree): -351.109368
Free energy at 298.15 K (Hartree): -351.15505
Heat capacity at 298.15 K (cal/mol K): 39.008
Atomization energy at 0 K (kcal/mol): -2193.588858881
Atomization energy at 298.15 K (kcal/mol): -2207.6513355711
Atomization enthalpy at 298.15 K (kcal/mol): -2220.692227609
Atomization free energy at 298.15 K (kcal/mol): -2039.5416744711