Molecule SMILES: OC12CCC1C2C1CC1
Rotational constants A, B, C (GHz): 2.83246, 1.17568, 1.01091
Dipole moment mu (Debye): 1.2053
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1277.9638
Zero-point vibrational energy (Hartree): 0.182568
Internal energy at 0 K (Hartree): -387.040349
Internal energy at 298.15 K (Hartree): -387.031649
Enthalpy at 298.15 K (Hartree): -387.030705
Free energy at 298.15 K (Hartree): -387.073907
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -2006.973329862
Atomization energy at 298.15 K (kcal/mol): -2020.178629258
Atomization enthalpy at 298.15 K (kcal/mol): -2032.033529286
Atomization free energy at 298.15 K (kcal/mol): -1865.405416935