Molecule SMILES: C1OC1C1CCC2CC12
Rotational constants A, B, C (GHz): 3.62092, 1.11884, 0.95708
Dipole moment mu (Debye): 1.8009
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1280.3276
Zero-point vibrational energy (Hartree): 0.184499
Internal energy at 0 K (Hartree): -387.069582
Internal energy at 298.15 K (Hartree): -387.061624
Enthalpy at 298.15 K (Hartree): -387.06068
Free energy at 298.15 K (Hartree): -387.10241
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -2025.3173004591
Atomization energy at 298.15 K (kcal/mol): -2038.988211533
Atomization enthalpy at 298.15 K (kcal/mol): -2050.843111561
Atomization free energy at 298.15 K (kcal/mol): -1883.291305962