Molecule SMILES: CCCC1CC(O1)C#C
Rotational constants A, B, C (GHz): 5.67773, 0.67679, 0.64118
Dipole moment mu (Debye): 1.6448
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1800.8579
Zero-point vibrational energy (Hartree): 0.180383
Internal energy at 0 K (Hartree): -387.045107
Internal energy at 298.15 K (Hartree): -387.035096
Enthalpy at 298.15 K (Hartree): -387.034152
Free energy at 298.15 K (Hartree): -387.081195
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -2009.959017684
Atomization energy at 298.15 K (kcal/mol): -2022.3416527811
Atomization enthalpy at 298.15 K (kcal/mol): -2034.196552809
Atomization free energy at 298.15 K (kcal/mol): -1869.9787025271