Molecule SMILES: c1c[nH]c2c1COC2
Rotational constants A, B, C (GHz): 4.89387, 1.9936, 1.44217
Dipole moment mu (Debye): 2.7315
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 822.2255
Zero-point vibrational energy (Hartree): 0.122197
Internal energy at 0 K (Hartree): -362.684717
Internal energy at 298.15 K (Hartree): -362.678336
Enthalpy at 298.15 K (Hartree): -362.677391
Free energy at 298.15 K (Hartree): -362.715354
Heat capacity at 298.15 K (cal/mol K): 24.257
Atomization energy at 0 K (kcal/mol): -1539.740168606
Atomization energy at 298.15 K (kcal/mol): -1549.068089891
Atomization enthalpy at 298.15 K (kcal/mol): -1557.365013889
Atomization free energy at 298.15 K (kcal/mol): -1438.585717806