Molecule SMILES: O=C1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 5.28874, 2.19734, 2.10079
Dipole moment mu (Debye): 3.2286
Isotropic polarizability alpha (Bohr^3): 59.81
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 660.0696
Zero-point vibrational energy (Hartree): 0.097162
Internal energy at 0 K (Hartree): -361.372166
Internal energy at 298.15 K (Hartree): -361.366986
Enthalpy at 298.15 K (Hartree): -361.366042
Free energy at 298.15 K (Hartree): -361.401318
Heat capacity at 298.15 K (cal/mol K): 21.039
Atomization energy at 0 K (kcal/mol): -1343.954223061
Atomization energy at 298.15 K (kcal/mol): -1352.258677167
Atomization enthalpy at 298.15 K (kcal/mol): -1359.370236664
Atomization free energy at 298.15 K (kcal/mol): -1255.238883168