Molecule SMILES: OC1CC2(C1)C1CC2O1
Rotational constants A, B, C (GHz): 4.4638, 1.08538, 0.99433
Dipole moment mu (Debye): 2.8443
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1213.8959
Zero-point vibrational energy (Hartree): 0.158909
Internal energy at 0 K (Hartree): -422.935043
Internal energy at 298.15 K (Hartree): -422.927257
Enthalpy at 298.15 K (Hartree): -422.926313
Free energy at 298.15 K (Hartree): -422.967332
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1804.5596342591
Atomization energy at 298.15 K (kcal/mol): -1816.5607438841
Atomization enthalpy at 298.15 K (kcal/mol): -1827.229651902
Atomization free energy at 298.15 K (kcal/mol): -1675.310350511