Molecule SMILES: CC#CCC1CC=CC1
Rotational constants A, B, C (GHz): 4.42608, 0.74923, 0.68579
Dipole moment mu (Debye): 0.2687
Isotropic polarizability alpha (Bohr^3): 92.41
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1706.6695
Zero-point vibrational energy (Hartree): 0.182363
Internal energy at 0 K (Hartree): -349.94944
Internal energy at 298.15 K (Hartree): -349.939768
Enthalpy at 298.15 K (Hartree): -349.938824
Free energy at 298.15 K (Hartree): -349.985735
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -2086.602966944
Atomization energy at 298.15 K (kcal/mol): -2099.1989551011
Atomization enthalpy at 298.15 K (kcal/mol): -2111.053855129
Atomization free energy at 298.15 K (kcal/mol): -1947.008569822