Molecule SMILES: c1c(c(c([nH]1)O)CO)N
Rotational constants A, B, C (GHz): 2.28392, 1.58894, 0.96358
Dipole moment mu (Debye): 2.4338
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.1662
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1173.1223
Zero-point vibrational energy (Hartree): 0.137018
Internal energy at 0 K (Hartree): -455.165627
Internal energy at 298.15 K (Hartree): -455.156574
Enthalpy at 298.15 K (Hartree): -455.15563
Free energy at 298.15 K (Hartree): -455.199062
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1652.044826827
Atomization energy at 298.15 K (kcal/mol): -1661.472522043
Atomization enthalpy at 298.15 K (kcal/mol): -1670.955438051
Atomization free energy at 298.15 K (kcal/mol): -1536.269416327