Molecule SMILES: O=C1C2C3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.01122, 1.97023, 1.71662
Dipole moment mu (Debye): 3.0645
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 837.8137
Zero-point vibrational energy (Hartree): 0.127916
Internal energy at 0 K (Hartree): -400.751448
Internal energy at 298.15 K (Hartree): -400.745581
Enthalpy at 298.15 K (Hartree): -400.744637
Free energy at 298.15 K (Hartree): -400.781529
Heat capacity at 298.15 K (cal/mol K): 24.765
Atomization energy at 0 K (kcal/mol): -1677.766420737
Atomization energy at 298.15 K (kcal/mol): -1688.3060619011
Atomization enthalpy at 298.15 K (kcal/mol): -1697.195981904
Atomization free energy at 298.15 K (kcal/mol): -1567.1359565281