Molecule SMILES: C1Oc2c(onc2O1)N
Rotational constants A, B, C (GHz): 3.47724, 1.60594, 1.11035
Dipole moment mu (Debye): 3.9387
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 992.9846
Zero-point vibrational energy (Hartree): 0.090642
Internal energy at 0 K (Hartree): -489.837812
Internal energy at 298.15 K (Hartree): -489.830671
Enthalpy at 298.15 K (Hartree): -489.829726
Free energy at 298.15 K (Hartree): -489.869502
Heat capacity at 298.15 K (cal/mol K): 26.513
Atomization energy at 0 K (kcal/mol): -1310.3473510571
Atomization energy at 298.15 K (kcal/mol): -1317.420004996
Atomization enthalpy at 298.15 K (kcal/mol): -1324.530309475
Atomization free energy at 298.15 K (kcal/mol): -1219.962837224