Molecule SMILES: O=CC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 6.01501, 1.79887, 1.70287
Dipole moment mu (Debye): 4.2732
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 752.2059
Zero-point vibrational energy (Hartree): 0.094605
Internal energy at 0 K (Hartree): -361.337156
Internal energy at 298.15 K (Hartree): -361.331047
Enthalpy at 298.15 K (Hartree): -361.330103
Free energy at 298.15 K (Hartree): -361.367593
Heat capacity at 298.15 K (cal/mol K): 22.926
Atomization energy at 0 K (kcal/mol): -1321.985132971
Atomization energy at 298.15 K (kcal/mol): -1329.706631216
Atomization enthalpy at 298.15 K (kcal/mol): -1336.818190713
Atomization free energy at 298.15 K (kcal/mol): -1234.076142143