Molecule SMILES: CC1CCC2CC12C#C
Rotational constants A, B, C (GHz): 2.35247, 1.54419, 1.14806
Dipole moment mu (Debye): 0.8907
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1162.163
Zero-point vibrational energy (Hartree): 0.182836
Internal energy at 0 K (Hartree): -349.935076
Internal energy at 298.15 K (Hartree): -349.926348
Enthalpy at 298.15 K (Hartree): -349.925404
Free energy at 298.15 K (Hartree): -349.967873
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -2077.589427668
Atomization energy at 298.15 K (kcal/mol): -2090.7777843211
Atomization enthalpy at 298.15 K (kcal/mol): -2102.632684349
Atomization free energy at 298.15 K (kcal/mol): -1935.8000040641