Molecule SMILES: COC12C(C)C3C1OC23
Rotational constants A, B, C (GHz): 2.13373, 1.88298, 1.22578
Dipole moment mu (Debye): 2.6931
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1077.8926
Zero-point vibrational energy (Hartree): 0.157321
Internal energy at 0 K (Hartree): -422.921011
Internal energy at 298.15 K (Hartree): -422.912515
Enthalpy at 298.15 K (Hartree): -422.911571
Free energy at 298.15 K (Hartree): -422.954197
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1795.7544279711
Atomization energy at 298.15 K (kcal/mol): -1807.3100062061
Atomization enthalpy at 298.15 K (kcal/mol): -1817.978914224
Atomization free energy at 298.15 K (kcal/mol): -1667.0680197961