Molecule SMILES: c1c2c(ocn2)oc1N
Rotational constants A, B, C (GHz): 5.38431, 1.31838, 1.06517
Dipole moment mu (Debye): 2.1089
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1032.2947
Zero-point vibrational energy (Hartree): 0.091472
Internal energy at 0 K (Hartree): -452.759878
Internal energy at 298.15 K (Hartree): -452.753091
Enthalpy at 298.15 K (Hartree): -452.752147
Free energy at 298.15 K (Hartree): -452.791181
Heat capacity at 298.15 K (cal/mol K): 25.767
Atomization energy at 0 K (kcal/mol): -1398.1189174141
Atomization energy at 298.15 K (kcal/mol): -1405.414337048
Atomization enthalpy at 298.15 K (kcal/mol): -1412.525269036
Atomization free energy at 298.15 K (kcal/mol): -1307.74758127