Molecule SMILES: CCc1c(nc(o1)O)O
Rotational constants A, B, C (GHz): 2.37034, 1.37878, 0.91916
Dipole moment mu (Debye): 1.1206
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1243.3292
Zero-point vibrational energy (Hartree): 0.123998
Internal energy at 0 K (Hartree): -475.068854
Internal energy at 298.15 K (Hartree): -475.060132
Enthalpy at 298.15 K (Hartree): -475.059188
Free energy at 298.15 K (Hartree): -475.102594
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1603.5898368651
Atomization energy at 298.15 K (kcal/mol): -1612.336684816
Atomization enthalpy at 298.15 K (kcal/mol): -1621.2266048191
Atomization free energy at 298.15 K (kcal/mol): -1494.7433807431