Molecule SMILES: C1OC23C1NC1C2NC31
Rotational constants A, B, C (GHz): 3.12431, 2.01376, 1.49077
Dipole moment mu (Debye): 3.2812
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 881.4032
Zero-point vibrational energy (Hartree): 0.139032
Internal energy at 0 K (Hartree): -417.869754
Internal energy at 298.15 K (Hartree): -417.863641
Enthalpy at 298.15 K (Hartree): -417.862696
Free energy at 298.15 K (Hartree): -417.899895
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1603.057709233
Atomization energy at 298.15 K (kcal/mol): -1614.330908418
Atomization enthalpy at 298.15 K (kcal/mol): -1623.8131969171
Atomization free energy at 298.15 K (kcal/mol): -1485.4713077591