Molecule SMILES: N1C2C1C1OC3C2NC13
Rotational constants A, B, C (GHz): 2.89909, 2.22532, 1.79453
Dipole moment mu (Debye): 1.8747
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 811.5429
Zero-point vibrational energy (Hartree): 0.140778
Internal energy at 0 K (Hartree): -417.921466
Internal energy at 298.15 K (Hartree): -417.915789
Enthalpy at 298.15 K (Hartree): -417.914845
Free energy at 298.15 K (Hartree): -417.951141
Heat capacity at 298.15 K (cal/mol K): 25.039
Atomization energy at 0 K (kcal/mol): -1635.5074546411
Atomization energy at 298.15 K (kcal/mol): -1647.05424775
Atomization enthalpy at 298.15 K (kcal/mol): -1656.537163758
Atomization free energy at 298.15 K (kcal/mol): -1517.628633973