Molecule SMILES: CC1CCC(=CC1)C#C
Rotational constants A, B, C (GHz): 4.47991, 0.92872, 0.7978
Dipole moment mu (Debye): 0.9688
Isotropic polarizability alpha (Bohr^3): 94.85
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1466.265
Zero-point vibrational energy (Hartree): 0.182588
Internal energy at 0 K (Hartree): -349.956161
Internal energy at 298.15 K (Hartree): -349.947079
Enthalpy at 298.15 K (Hartree): -349.946134
Free energy at 298.15 K (Hartree): -349.989619
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -2090.8204549331
Atomization energy at 298.15 K (kcal/mol): -2103.7866734
Atomization enthalpy at 298.15 K (kcal/mol): -2115.640945919
Atomization free energy at 298.15 K (kcal/mol): -1949.4458147781