Molecule SMILES: O=C1OCC23CC12CC3
Rotational constants A, B, C (GHz): 2.80218, 1.78328, 1.42658
Dipole moment mu (Debye): 4.4527
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 945.8501
Zero-point vibrational energy (Hartree): 0.138097
Internal energy at 0 K (Hartree): -421.827498
Internal energy at 298.15 K (Hartree): -421.820529
Enthalpy at 298.15 K (Hartree): -421.819585
Free energy at 298.15 K (Hartree): -421.858755
Heat capacity at 298.15 K (cal/mol K): 27.744
Atomization energy at 0 K (kcal/mol): -1737.416798768
Atomization energy at 298.15 K (kcal/mol): -1748.1534777581
Atomization enthalpy at 298.15 K (kcal/mol): -1757.636393766
Atomization free energy at 298.15 K (kcal/mol): -1620.890887504