Molecule SMILES: CC#CC1CCC=CC1
Rotational constants A, B, C (GHz): 2.64376, 1.02154, 0.99119
Dipole moment mu (Debye): 0.2505
Isotropic polarizability alpha (Bohr^3): 91.61
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1388.0396
Zero-point vibrational energy (Hartree): 0.183358
Internal energy at 0 K (Hartree): -349.954059
Internal energy at 298.15 K (Hartree): -349.94472
Enthalpy at 298.15 K (Hartree): -349.943775
Free energy at 298.15 K (Hartree): -349.989283
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -2089.501431015
Atomization energy at 298.15 K (kcal/mol): -2102.3063796691
Atomization enthalpy at 298.15 K (kcal/mol): -2114.160652188
Atomization free energy at 298.15 K (kcal/mol): -1949.2349717541