Molecule SMILES: O=C1N2C3C2C2C3N12
Rotational constants A, B, C (GHz): 4.524, 2.68402, 2.19396
Dipole moment mu (Debye): 4.6032
Isotropic polarizability alpha (Bohr^3): 55.3
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 617.9953
Zero-point vibrational energy (Hartree): 0.085434
Internal energy at 0 K (Hartree): -377.46003
Internal energy at 298.15 K (Hartree): -377.455022
Enthalpy at 298.15 K (Hartree): -377.454078
Free energy at 298.15 K (Hartree): -377.489025
Heat capacity at 298.15 K (cal/mol K): 20.24
Atomization energy at 0 K (kcal/mol): -1250.485502493
Atomization energy at 298.15 K (kcal/mol): -1258.008707894
Atomization enthalpy at 298.15 K (kcal/mol): -1264.527271386
Atomization free energy at 298.15 K (kcal/mol): -1168.049017654