Molecule SMILES: Cc1nc2c(o1)cco2
Rotational constants A, B, C (GHz): 5.35081, 1.32882, 1.07157
Dipole moment mu (Debye): 1.8719
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1058.7201
Zero-point vibrational energy (Hartree): 0.102698
Internal energy at 0 K (Hartree): -436.721826
Internal energy at 298.15 K (Hartree): -436.714937
Enthalpy at 298.15 K (Hartree): -436.713993
Free energy at 298.15 K (Hartree): -436.75336
Heat capacity at 298.15 K (cal/mol K): 25.874
Atomization energy at 0 K (kcal/mol): -1522.8451162901
Atomization energy at 298.15 K (kcal/mol): -1530.9657102591
Atomization enthalpy at 298.15 K (kcal/mol): -1538.669638252
Atomization free energy at 298.15 K (kcal/mol): -1426.241360758