Molecule SMILES: Cc1nc(c(o1)CO)O
Rotational constants A, B, C (GHz): 2.43001, 1.32687, 0.90981
Dipole moment mu (Debye): 1.865
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1257.7912
Zero-point vibrational energy (Hartree): 0.123467
Internal energy at 0 K (Hartree): -475.06006
Internal energy at 298.15 K (Hartree): -475.051
Enthalpy at 298.15 K (Hartree): -475.050056
Free energy at 298.15 K (Hartree): -475.094429
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1598.0715227191
Atomization energy at 298.15 K (kcal/mol): -1606.606272628
Atomization enthalpy at 298.15 K (kcal/mol): -1615.496192631
Atomization free energy at 298.15 K (kcal/mol): -1489.619769758