Molecule SMILES: O=C1C2C3CC4C3C1N24
Rotational constants A, B, C (GHz): 4.2659, 1.66339, 1.53574
Dipole moment mu (Debye): 3.5118
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 868.5972
Zero-point vibrational energy (Hartree): 0.127166
Internal energy at 0 K (Hartree): -400.690598
Internal energy at 298.15 K (Hartree): -400.684818
Enthalpy at 298.15 K (Hartree): -400.683874
Free energy at 298.15 K (Hartree): -400.720598
Heat capacity at 298.15 K (cal/mol K): 24.473
Atomization energy at 0 K (kcal/mol): -1639.5824980871
Atomization energy at 298.15 K (kcal/mol): -1650.1767325341
Atomization enthalpy at 298.15 K (kcal/mol): -1659.066652537
Atomization free energy at 298.15 K (kcal/mol): -1528.9012056491