Molecule SMILES: COc1c(nco1)CO
Rotational constants A, B, C (GHz): 2.45564, 1.35006, 0.94403
Dipole moment mu (Debye): 2.9181
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1224.4838
Zero-point vibrational energy (Hartree): 0.123983
Internal energy at 0 K (Hartree): -475.032676
Internal energy at 298.15 K (Hartree): -475.02381
Enthalpy at 298.15 K (Hartree): -475.022866
Free energy at 298.15 K (Hartree): -475.067653
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1580.8878162631
Atomization energy at 298.15 K (kcal/mol): -1589.5443029181
Atomization enthalpy at 298.15 K (kcal/mol): -1598.4342229211
Atomization free energy at 298.15 K (kcal/mol): -1472.817588774