Molecule SMILES: c1c2c([nH]c1O)OCO2
Rotational constants A, B, C (GHz): 4.99516, 1.25446, 1.01632
Dipole moment mu (Debye): 1.7281
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.1645
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1078.2811
Zero-point vibrational energy (Hartree): 0.102348
Internal energy at 0 K (Hartree): -473.80871
Internal energy at 298.15 K (Hartree): -473.801452
Enthalpy at 298.15 K (Hartree): -473.800508
Free energy at 298.15 K (Hartree): -473.840167
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1440.6897554831
Atomization energy at 298.15 K (kcal/mol): -1448.578171122
Atomization enthalpy at 298.15 K (kcal/mol): -1456.282099115
Atomization free energy at 298.15 K (kcal/mol): -1343.781658086