Molecule SMILES: CC1CC=C(C1)C#C
Rotational constants A, B, C (GHz): 5.379, 1.21886, 1.03205
Dipole moment mu (Debye): 0.817
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1148.2886
Zero-point vibrational energy (Hartree): 0.15348
Internal energy at 0 K (Hartree): -310.662426
Internal energy at 298.15 K (Hartree): -310.654363
Enthalpy at 298.15 K (Hartree): -310.653419
Free energy at 298.15 K (Hartree): -310.694705
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1810.68976968
Atomization energy at 298.15 K (kcal/mol): -1821.629134077
Atomization enthalpy at 298.15 K (kcal/mol): -1831.705673599
Atomization free energy at 298.15 K (kcal/mol): -1691.073376591