Molecule SMILES: CC12NC1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.73425, 1.67587, 1.19176
Dipole moment mu (Debye): 3.7139
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1013.3249
Zero-point vibrational energy (Hartree): 0.113165
Internal energy at 0 K (Hartree): -453.971164
Internal energy at 298.15 K (Hartree): -453.963563
Enthalpy at 298.15 K (Hartree): -453.962619
Free energy at 298.15 K (Hartree): -454.003197
Heat capacity at 298.15 K (cal/mol K): 28.783
Atomization energy at 0 K (kcal/mol): -1530.360164074
Atomization energy at 298.15 K (kcal/mol): -1538.9218968701
Atomization enthalpy at 298.15 K (kcal/mol): -1547.2188208681
Atomization free energy at 298.15 K (kcal/mol): -1427.075947728