Molecule SMILES: CCC1C(C)CC1C#C
Rotational constants A, B, C (GHz): 1.76651, 1.50116, 1.10484
Dipole moment mu (Debye): 0.6764
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1284.9312
Zero-point vibrational energy (Hartree): 0.204222
Internal energy at 0 K (Hartree): -351.121812
Internal energy at 298.15 K (Hartree): -351.111645
Enthalpy at 298.15 K (Hartree): -351.110701
Free energy at 298.15 K (Hartree): -351.156648
Heat capacity at 298.15 K (cal/mol K): 38.505
Atomization energy at 0 K (kcal/mol): -2194.425328378
Atomization energy at 298.15 K (kcal/mol): -2208.4878050681
Atomization enthalpy at 298.15 K (kcal/mol): -2221.528697106
Atomization free energy at 298.15 K (kcal/mol): -2040.5444338531