Molecule SMILES: C1C2CC3CC2C1OC3
Rotational constants A, B, C (GHz): 2.28832, 2.23917, 1.77957
Dipole moment mu (Debye): 1.3469
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 908.4394
Zero-point vibrational energy (Hartree): 0.187517
Internal energy at 0 K (Hartree): -387.100785
Internal energy at 298.15 K (Hartree): -387.094287
Enthalpy at 298.15 K (Hartree): -387.093343
Free energy at 298.15 K (Hartree): -387.13117
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -2044.897463786
Atomization energy at 298.15 K (kcal/mol): -2059.4845380001
Atomization enthalpy at 298.15 K (kcal/mol): -2071.339438028
Atomization free energy at 298.15 K (kcal/mol): -1901.3384648021