Molecule SMILES: c1c(c(c([nH]1)N)CO)N
Rotational constants A, B, C (GHz): 2.1574, 1.61383, 0.9596
Dipole moment mu (Debye): 3.2256
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.1604
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1199.1148
Zero-point vibrational energy (Hartree): 0.149024
Internal energy at 0 K (Hartree): -435.283173
Internal energy at 298.15 K (Hartree): -435.273608
Enthalpy at 298.15 K (Hartree): -435.272664
Free energy at 298.15 K (Hartree): -435.317086
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -1713.535061246
Atomization energy at 298.15 K (kcal/mol): -1723.530024598
Atomization enthalpy at 298.15 K (kcal/mol): -1733.605936611
Atomization free energy at 298.15 K (kcal/mol): -1591.322035915