Molecule SMILES: O1CC2(C1)C1CC2O1
Rotational constants A, B, C (GHz): 4.82076, 1.79031, 1.54799
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 828.761
Zero-point vibrational energy (Hartree): 0.130758
Internal energy at 0 K (Hartree): -383.635809
Internal energy at 298.15 K (Hartree): -383.629324
Enthalpy at 298.15 K (Hartree): -383.62838
Free energy at 298.15 K (Hartree): -383.666676
Heat capacity at 298.15 K (cal/mol K): 24.911
Atomization energy at 0 K (kcal/mol): -1520.9782770151
Atomization energy at 298.15 K (kcal/mol): -1531.129490108
Atomization enthalpy at 298.15 K (kcal/mol): -1540.02003762
Atomization free energy at 298.15 K (kcal/mol): -1413.334755646