Molecule SMILES: O=C1CCCCC2CC12
Rotational constants A, B, C (GHz): 2.17089, 1.82471, 1.21135
Dipole moment mu (Debye): 2.8292
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1098.4764
Zero-point vibrational energy (Hartree): 0.185024
Internal energy at 0 K (Hartree): -387.115714
Internal energy at 298.15 K (Hartree): -387.107724
Enthalpy at 298.15 K (Hartree): -387.10678
Free energy at 298.15 K (Hartree): -387.148033
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -2054.2655456471
Atomization energy at 298.15 K (kcal/mol): -2067.9163764331
Atomization enthalpy at 298.15 K (kcal/mol): -2079.771276461
Atomization free energy at 298.15 K (kcal/mol): -1911.920149069