Molecule SMILES: OC12CC1CC21COC1
Rotational constants A, B, C (GHz): 2.86009, 1.44442, 1.25567
Dipole moment mu (Debye): 2.18
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1067.1886
Zero-point vibrational energy (Hartree): 0.159076
Internal energy at 0 K (Hartree): -422.965458
Internal energy at 298.15 K (Hartree): -422.957355
Enthalpy at 298.15 K (Hartree): -422.956411
Free energy at 298.15 K (Hartree): -422.998196
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1823.6453204941
Atomization energy at 298.15 K (kcal/mol): -1835.447509766
Atomization enthalpy at 298.15 K (kcal/mol): -1846.116417784
Atomization free energy at 298.15 K (kcal/mol): -1694.6777882871