Molecule SMILES: CC12N=CN3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.56295, 2.08624, 1.60711
Dipole moment mu (Debye): 2.6349
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 867.4818
Zero-point vibrational energy (Hartree): 0.112736
Internal energy at 0 K (Hartree): -416.779613
Internal energy at 298.15 K (Hartree): -416.772604
Enthalpy at 298.15 K (Hartree): -416.77166
Free energy at 298.15 K (Hartree): -416.810814
Heat capacity at 298.15 K (cal/mol K): 27.342
Atomization energy at 0 K (kcal/mol): -1546.836040378
Atomization energy at 298.15 K (kcal/mol): -1555.769886011
Atomization enthalpy at 298.15 K (kcal/mol): -1564.066810009
Atomization free energy at 298.15 K (kcal/mol): -1443.285760216