Molecule SMILES: ON=C1C2NC3C2C13O
Rotational constants A, B, C (GHz): 2.76004, 1.58955, 1.15688
Dipole moment mu (Debye): 1.6426
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1028.6227
Zero-point vibrational energy (Hartree): 0.111917
Internal energy at 0 K (Hartree): -453.803926
Internal energy at 298.15 K (Hartree): -453.796271
Enthalpy at 298.15 K (Hartree): -453.795327
Free energy at 298.15 K (Hartree): -453.835847
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1425.416813932
Atomization energy at 298.15 K (kcal/mol): -1433.944661242
Atomization enthalpy at 298.15 K (kcal/mol): -1442.24158524
Atomization free energy at 298.15 K (kcal/mol): -1322.062316578