Molecule SMILES: COC1CCC=C1C#C
Rotational constants A, B, C (GHz): 2.07301, 1.59469, 0.99606
Dipole moment mu (Debye): 0.5807
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1223.7939
Zero-point vibrational energy (Hartree): 0.158044
Internal energy at 0 K (Hartree): -385.864585
Internal energy at 298.15 K (Hartree): -385.855353
Enthalpy at 298.15 K (Hartree): -385.854409
Free energy at 298.15 K (Hartree): -385.898902
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -1897.0224579
Atomization energy at 298.15 K (kcal/mol): -1908.11681702
Atomization enthalpy at 298.15 K (kcal/mol): -1918.785725038
Atomization free energy at 298.15 K (kcal/mol): -1769.3017860761