Molecule SMILES: c1c(c(c(o1)N)CO)N
Rotational constants A, B, C (GHz): 2.19176, 1.63441, 0.9639
Dipole moment mu (Debye): 2.2167
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1179.1566
Zero-point vibrational energy (Hartree): 0.136649
Internal energy at 0 K (Hartree): -455.15551
Internal energy at 298.15 K (Hartree): -455.146358
Enthalpy at 298.15 K (Hartree): -455.145413
Free energy at 298.15 K (Hartree): -455.189217
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1645.696318274
Atomization energy at 298.15 K (kcal/mol): -1655.061890099
Atomization enthalpy at 298.15 K (kcal/mol): -1664.544178598
Atomization free energy at 298.15 K (kcal/mol): -1530.091590222