Molecule SMILES: c1c(c(oc1N)O)N
Rotational constants A, B, C (GHz): 3.70852, 1.77411, 1.2085
Dipole moment mu (Debye): 1.2881
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.1635
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 935.7493
Zero-point vibrational energy (Hartree): 0.107649
Internal energy at 0 K (Hartree): -415.870361
Internal energy at 298.15 K (Hartree): -415.862434
Enthalpy at 298.15 K (Hartree): -415.86149
Free energy at 298.15 K (Hartree): -415.902095
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1370.953425295
Atomization energy at 298.15 K (kcal/mol): -1378.421409904
Atomization enthalpy at 298.15 K (kcal/mol): -1386.125965406
Atomization free energy at 298.15 K (kcal/mol): -1276.608702163