Molecule SMILES: COc1nc(co1)CO
Rotational constants A, B, C (GHz): 6.39079, 0.86469, 0.769
Dipole moment mu (Debye): 1.2891
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1432.8421
Zero-point vibrational energy (Hartree): 0.123501
Internal energy at 0 K (Hartree): -475.037056
Internal energy at 298.15 K (Hartree): -475.028045
Enthalpy at 298.15 K (Hartree): -475.027101
Free energy at 298.15 K (Hartree): -475.071709
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1583.6363056831
Atomization energy at 298.15 K (kcal/mol): -1592.2018035331
Atomization enthalpy at 298.15 K (kcal/mol): -1601.091723536
Atomization free energy at 298.15 K (kcal/mol): -1475.362765278