Molecule SMILES: C1C2C3CC22C=CCC132
Rotational constants A, B, C (GHz): 2.9932, 1.95386, 1.73365
Dipole moment mu (Debye): 0.3702
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 886.324
Zero-point vibrational energy (Hartree): 0.161758
Internal energy at 0 K (Hartree): -348.667671
Internal energy at 298.15 K (Hartree): -348.661338
Enthalpy at 298.15 K (Hartree): -348.660393
Free energy at 298.15 K (Hartree): -348.697803
Heat capacity at 298.15 K (cal/mol K): 27.688
Atomization energy at 0 K (kcal/mol): -1910.133003437
Atomization energy at 298.15 K (kcal/mol): -1923.0471386571
Atomization enthalpy at 298.15 K (kcal/mol): -1933.715419166
Atomization free energy at 298.15 K (kcal/mol): -1780.0422301201