Molecule SMILES: c1coc2c1c(c[nH]2)O
Rotational constants A, B, C (GHz): 3.43517, 1.61692, 1.09942
Dipole moment mu (Debye): 0.8777
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1004.5277
Zero-point vibrational energy (Hartree): 0.102427
Internal energy at 0 K (Hartree): -436.709475
Internal energy at 298.15 K (Hartree): -436.701932
Enthalpy at 298.15 K (Hartree): -436.700988
Free energy at 298.15 K (Hartree): -436.741472
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1515.094752631
Atomization energy at 298.15 K (kcal/mol): -1522.8049557141
Atomization enthalpy at 298.15 K (kcal/mol): -1530.508883707
Atomization free energy at 298.15 K (kcal/mol): -1418.781533766