Molecule SMILES: OC1C=CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.84335, 1.75734, 1.19967
Dipole moment mu (Debye): 3.687
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 996.0157
Zero-point vibrational energy (Hartree): 0.125576
Internal energy at 0 K (Hartree): -437.891768
Internal energy at 298.15 K (Hartree): -437.884501
Enthalpy at 298.15 K (Hartree): -437.883557
Free energy at 298.15 K (Hartree): -437.923335
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1629.1426308541
Atomization energy at 298.15 K (kcal/mol): -1638.803131909
Atomization enthalpy at 298.15 K (kcal/mol): -1647.693051912
Atomization free energy at 298.15 K (kcal/mol): -1519.188621347