Molecule SMILES: CC1CCC(C#C)=C1C
Rotational constants A, B, C (GHz): 2.79102, 1.23343, 0.90012
Dipole moment mu (Debye): 0.9233
Isotropic polarizability alpha (Bohr^3): 96.1
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1338.1202
Zero-point vibrational energy (Hartree): 0.181345
Internal energy at 0 K (Hartree): -349.959136
Internal energy at 298.15 K (Hartree): -349.949489
Enthalpy at 298.15 K (Hartree): -349.948545
Free energy at 298.15 K (Hartree): -349.993202
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -2092.687294208
Atomization energy at 298.15 K (kcal/mol): -2105.2989700901
Atomization enthalpy at 298.15 K (kcal/mol): -2117.153870118
Atomization free energy at 298.15 K (kcal/mol): -1951.6941795251