Molecule SMILES: O=C1NC2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.55446, 1.90235, 1.50313
Dipole moment mu (Debye): 5.2389
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 850.7779
Zero-point vibrational energy (Hartree): 0.114956
Internal energy at 0 K (Hartree): -416.763729
Internal energy at 298.15 K (Hartree): -416.757513
Enthalpy at 298.15 K (Hartree): -416.756569
Free energy at 298.15 K (Hartree): -416.794486
Heat capacity at 298.15 K (cal/mol K): 25.552
Atomization energy at 0 K (kcal/mol): -1536.8686874221
Atomization energy at 298.15 K (kcal/mol): -1546.300147692
Atomization enthalpy at 298.15 K (kcal/mol): -1554.59707169
Atomization free energy at 298.15 K (kcal/mol): -1433.0397932641