Molecule SMILES: OC12CC1C1CC21
Rotational constants A, B, C (GHz): 5.13446, 2.66414, 2.3046
Dipole moment mu (Debye): 1.0861
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 626.0347
Zero-point vibrational energy (Hartree): 0.124966
Internal energy at 0 K (Hartree): -308.435951
Internal energy at 298.15 K (Hartree): -308.429961
Enthalpy at 298.15 K (Hartree): -308.429017
Free energy at 298.15 K (Hartree): -308.465153
Heat capacity at 298.15 K (cal/mol K): 24.473
Atomization energy at 0 K (kcal/mol): -1436.089487004
Atomization energy at 298.15 K (kcal/mol): -1445.662764308
Atomization enthalpy at 298.15 K (kcal/mol): -1453.960943324
Atomization free energy at 298.15 K (kcal/mol): -1336.784305227