Molecule SMILES: CC1CCC(=C1)C#C
Rotational constants A, B, C (GHz): 4.97042, 1.24987, 1.05022
Dipole moment mu (Debye): 0.7874
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1139.1484
Zero-point vibrational energy (Hartree): 0.153491
Internal energy at 0 K (Hartree): -310.662474
Internal energy at 298.15 K (Hartree): -310.654359
Enthalpy at 298.15 K (Hartree): -310.653415
Free energy at 298.15 K (Hartree): -310.694799
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1810.719890112
Atomization energy at 298.15 K (kcal/mol): -1821.6266240411
Atomization enthalpy at 298.15 K (kcal/mol): -1831.703163563
Atomization free energy at 298.15 K (kcal/mol): -1691.132362437