Molecule SMILES: NC12C3NC3C1OC2=O
Rotational constants A, B, C (GHz): 2.54167, 1.87087, 1.52942
Dipole moment mu (Debye): 6.0289
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 900.829
Zero-point vibrational energy (Hartree): 0.113396
Internal energy at 0 K (Hartree): -453.890322
Internal energy at 298.15 K (Hartree): -453.883148
Enthalpy at 298.15 K (Hartree): -453.882204
Free energy at 298.15 K (Hartree): -453.921696
Heat capacity at 298.15 K (cal/mol K): 28.237
Atomization energy at 0 K (kcal/mol): -1479.631081496
Atomization energy at 298.15 K (kcal/mol): -1488.460760635
Atomization enthalpy at 298.15 K (kcal/mol): -1496.757684633
Atomization free energy at 298.15 K (kcal/mol): -1375.933336719