Molecule SMILES: c1c2c(c[nH]1)COC2
Rotational constants A, B, C (GHz): 4.9417, 1.96407, 1.43098
Dipole moment mu (Debye): 3.3571
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 825.5561
Zero-point vibrational energy (Hartree): 0.122156
Internal energy at 0 K (Hartree): -362.687351
Internal energy at 298.15 K (Hartree): -362.680898
Enthalpy at 298.15 K (Hartree): -362.679954
Free energy at 298.15 K (Hartree): -362.718831
Heat capacity at 298.15 K (cal/mol K): 24.292
Atomization energy at 0 K (kcal/mol): -1541.393027312
Atomization energy at 298.15 K (kcal/mol): -1550.675767949
Atomization enthalpy at 298.15 K (kcal/mol): -1558.973319456
Atomization free energy at 298.15 K (kcal/mol): -1440.767566599