Molecule SMILES: N1C2C3NC4C1C4OC23
Rotational constants A, B, C (GHz): 2.4876, 2.20443, 2.17208
Dipole moment mu (Debye): 1.219
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 797.4454
Zero-point vibrational energy (Hartree): 0.141387
Internal energy at 0 K (Hartree): -417.940603
Internal energy at 298.15 K (Hartree): -417.934703
Enthalpy at 298.15 K (Hartree): -417.933758
Free energy at 298.15 K (Hartree): -417.970501
Heat capacity at 298.15 K (cal/mol K): 25.509
Atomization energy at 0 K (kcal/mol): -1647.516094374
Atomization energy at 298.15 K (kcal/mol): -1658.922952976
Atomization enthalpy at 298.15 K (kcal/mol): -1668.405241475
Atomization free energy at 298.15 K (kcal/mol): -1529.777208213