Molecule SMILES: C1CC2CC3C1C3CO2
Rotational constants A, B, C (GHz): 2.17623, 2.0854, 1.79278
Dipole moment mu (Debye): 1.4083
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 934.9058
Zero-point vibrational energy (Hartree): 0.187518
Internal energy at 0 K (Hartree): -387.099553
Internal energy at 298.15 K (Hartree): -387.092483
Enthalpy at 298.15 K (Hartree): -387.091539
Free energy at 298.15 K (Hartree): -387.131103
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -2044.1243726981
Atomization energy at 298.15 K (kcal/mol): -2058.3525117641
Atomization enthalpy at 298.15 K (kcal/mol): -2070.207411792
Atomization free energy at 298.15 K (kcal/mol): -1901.2964216991