Molecule SMILES: OC1C2N=CNC12C=O
Rotational constants A, B, C (GHz): 2.73595, 1.55216, 1.29816
Dipole moment mu (Debye): 0.7258
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 983.5809
Zero-point vibrational energy (Hartree): 0.112929
Internal energy at 0 K (Hartree): -453.940288
Internal energy at 298.15 K (Hartree): -453.932624
Enthalpy at 298.15 K (Hartree): -453.93168
Free energy at 298.15 K (Hartree): -453.972355
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1510.98519619
Atomization energy at 298.15 K (kcal/mol): -1519.507395919
Atomization enthalpy at 298.15 K (kcal/mol): -1527.804319917
Atomization free energy at 298.15 K (kcal/mol): -1407.72231515