Molecule SMILES: c1c(c(c([nH]1)N)CO)O
Rotational constants A, B, C (GHz): 2.15222, 1.62263, 0.96457
Dipole moment mu (Debye): 2.0217
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.1672
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1175.0937
Zero-point vibrational energy (Hartree): 0.136304
Internal energy at 0 K (Hartree): -455.161181
Internal energy at 298.15 K (Hartree): -455.151715
Enthalpy at 298.15 K (Hartree): -455.150771
Free energy at 298.15 K (Hartree): -455.19514
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1649.254921813
Atomization energy at 298.15 K (kcal/mol): -1658.423455812
Atomization enthalpy at 298.15 K (kcal/mol): -1667.9063718201
Atomization free energy at 298.15 K (kcal/mol): -1533.808326029