Molecule SMILES: c1c2c(n[nH]1)OCO2
Rotational constants A, B, C (GHz): 5.18659, 2.20412, 1.56731
Dipole moment mu (Debye): 2.149
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 731.0847
Zero-point vibrational energy (Hartree): 0.086648
Internal energy at 0 K (Hartree): -414.64143
Internal energy at 298.15 K (Hartree): -414.635479
Enthalpy at 298.15 K (Hartree): -414.634535
Free energy at 298.15 K (Hartree): -414.671533
Heat capacity at 298.15 K (cal/mol K): 22.024
Atomization energy at 0 K (kcal/mol): -1227.63978233
Atomization energy at 298.15 K (kcal/mol): -1234.570619235
Atomization enthalpy at 298.15 K (kcal/mol): -1241.0891827271
Atomization free energy at 298.15 K (kcal/mol): -1145.642553791