Molecule SMILES: O=C1C2C3C2N2CC3C12
Rotational constants A, B, C (GHz): 3.6048, 1.86166, 1.6218
Dipole moment mu (Debye): 3.568
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 842.1717
Zero-point vibrational energy (Hartree): 0.127975
Internal energy at 0 K (Hartree): -400.715853
Internal energy at 298.15 K (Hartree): -400.710175
Enthalpy at 298.15 K (Hartree): -400.709231
Free energy at 298.15 K (Hartree): -400.745737
Heat capacity at 298.15 K (cal/mol K): 24.331
Atomization energy at 0 K (kcal/mol): -1655.430237882
Atomization energy at 298.15 K (kcal/mol): -1666.0884782471
Atomization enthalpy at 298.15 K (kcal/mol): -1674.97839825
Atomization free energy at 298.15 K (kcal/mol): -1544.6761544