Molecule SMILES: O=C1C=CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.70902, 1.8937, 1.19671
Dipole moment mu (Debye): 6.0504
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 965.8809
Zero-point vibrational energy (Hartree): 0.101899
Internal energy at 0 K (Hartree): -436.698304
Internal energy at 298.15 K (Hartree): -436.691267
Enthalpy at 298.15 K (Hartree): -436.690322
Free energy at 298.15 K (Hartree): -436.730066
Heat capacity at 298.15 K (cal/mol K): 26.575
Atomization energy at 0 K (kcal/mol): -1508.0848495921
Atomization energy at 298.15 K (kcal/mol): -1516.1125722291
Atomization enthalpy at 298.15 K (kcal/mol): -1523.815872713
Atomization free energy at 298.15 K (kcal/mol): -1411.6241661121