Molecule SMILES: O=CC1=CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.17711, 1.41773, 1.04934
Dipole moment mu (Debye): 4.0227
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1073.9344
Zero-point vibrational energy (Hartree): 0.101159
Internal energy at 0 K (Hartree): -436.700427
Internal energy at 298.15 K (Hartree): -436.693147
Enthalpy at 298.15 K (Hartree): -436.692203
Free energy at 298.15 K (Hartree): -436.732508
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1509.4170511991
Atomization energy at 298.15 K (kcal/mol): -1517.2922891491
Atomization enthalpy at 298.15 K (kcal/mol): -1524.996217142
Atomization free energy at 298.15 K (kcal/mol): -1413.15654309