Molecule SMILES: CC12NC1C(=N)OC2=O
Rotational constants A, B, C (GHz): 2.73016, 1.679, 1.1972
Dipole moment mu (Debye): 3.609
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1014.2321
Zero-point vibrational energy (Hartree): 0.113118
Internal energy at 0 K (Hartree): -453.971363
Internal energy at 298.15 K (Hartree): -453.963723
Enthalpy at 298.15 K (Hartree): -453.962779
Free energy at 298.15 K (Hartree): -454.003452
Heat capacity at 298.15 K (cal/mol K): 28.816
Atomization energy at 0 K (kcal/mol): -1530.485038365
Atomization energy at 298.15 K (kcal/mol): -1539.02229831
Atomization enthalpy at 298.15 K (kcal/mol): -1547.319222308
Atomization free energy at 298.15 K (kcal/mol): -1427.235962523