Molecule SMILES: CC1CCC=CC11CO1
Rotational constants A, B, C (GHz): 2.43913, 1.56953, 1.24597
Dipole moment mu (Debye): 1.8648
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1112.2873
Zero-point vibrational energy (Hartree): 0.183526
Internal energy at 0 K (Hartree): -387.093857
Internal energy at 298.15 K (Hartree): -387.0855
Enthalpy at 298.15 K (Hartree): -387.084556
Free energy at 298.15 K (Hartree): -387.126407
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -2040.5500814341
Atomization energy at 298.15 K (kcal/mol): -2053.9706164171
Atomization enthalpy at 298.15 K (kcal/mol): -2065.825516445
Atomization free energy at 298.15 K (kcal/mol): -1898.349639435