Molecule SMILES: OC1C2NC=C(C=O)C12
Rotational constants A, B, C (GHz): 2.87061, 1.36626, 1.16332
Dipole moment mu (Debye): 6.6545
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1076.8458
Zero-point vibrational energy (Hartree): 0.124539
Internal energy at 0 K (Hartree): -437.881898
Internal energy at 298.15 K (Hartree): -437.873816
Enthalpy at 298.15 K (Hartree): -437.872872
Free energy at 298.15 K (Hartree): -437.91454
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1622.949117024
Atomization energy at 298.15 K (kcal/mol): -1632.098198244
Atomization enthalpy at 298.15 K (kcal/mol): -1640.988118247
Atomization free energy at 298.15 K (kcal/mol): -1513.669679692