Molecule SMILES: O=CCC1CCC11CC1
Rotational constants A, B, C (GHz): 3.21817, 0.96259, 0.82619
Dipole moment mu (Debye): 2.6978
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1435.6681
Zero-point vibrational energy (Hartree): 0.181133
Internal energy at 0 K (Hartree): -387.075662
Internal energy at 298.15 K (Hartree): -387.066408
Enthalpy at 298.15 K (Hartree): -387.065464
Free energy at 298.15 K (Hartree): -387.110908
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -2029.1325551791
Atomization energy at 298.15 K (kcal/mol): -2041.9902145891
Atomization enthalpy at 298.15 K (kcal/mol): -2053.845114617
Atomization free energy at 298.15 K (kcal/mol): -1888.6238774441