Molecule SMILES: C1Oc2c(noc2O1)N
Rotational constants A, B, C (GHz): 3.41257, 1.61687, 1.1097
Dipole moment mu (Debye): 3.3094
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 994.1714
Zero-point vibrational energy (Hartree): 0.090626
Internal energy at 0 K (Hartree): -489.827488
Internal energy at 298.15 K (Hartree): -489.820416
Enthalpy at 298.15 K (Hartree): -489.819472
Free energy at 298.15 K (Hartree): -489.85901
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1303.868948141
Atomization energy at 298.15 K (kcal/mol): -1310.9849002011
Atomization enthalpy at 298.15 K (kcal/mol): -1318.095832189
Atomization free energy at 298.15 K (kcal/mol): -1213.379012796