Molecule SMILES: c1c2c([nH]n1)OCO2
Rotational constants A, B, C (GHz): 5.23109, 2.1628, 1.55266
Dipole moment mu (Debye): 2.3331
Isotropic polarizability alpha (Bohr^3): 55.32
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 735.6358
Zero-point vibrational energy (Hartree): 0.086901
Internal energy at 0 K (Hartree): -414.631224
Internal energy at 298.15 K (Hartree): -414.625411
Enthalpy at 298.15 K (Hartree): -414.624467
Free energy at 298.15 K (Hartree): -414.661126
Heat capacity at 298.15 K (cal/mol K): 21.759
Atomization energy at 0 K (kcal/mol): -1221.235425476
Atomization energy at 298.15 K (kcal/mol): -1228.252858623
Atomization enthalpy at 298.15 K (kcal/mol): -1234.771422115
Atomization free energy at 298.15 K (kcal/mol): -1139.112067628