Molecule SMILES: O=C1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 4.52367, 2.49803, 2.05152
Dipole moment mu (Debye): 2.9063
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 654.6963
Zero-point vibrational energy (Hartree): 0.097452
Internal energy at 0 K (Hartree): -361.410358
Internal energy at 298.15 K (Hartree): -361.405198
Enthalpy at 298.15 K (Hartree): -361.404253
Free energy at 298.15 K (Hartree): -361.439443
Heat capacity at 298.15 K (cal/mol K): 21.188
Atomization energy at 0 K (kcal/mol): -1367.920046789
Atomization energy at 298.15 K (kcal/mol): -1376.2370510751
Atomization enthalpy at 298.15 K (kcal/mol): -1383.347983063
Atomization free energy at 298.15 K (kcal/mol): -1279.1626637931