Molecule SMILES: O=C1N2C3C2C2C3CN12
Rotational constants A, B, C (GHz): 3.06062, 2.29108, 1.74765
Dipole moment mu (Debye): 4.9386
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 786.6067
Zero-point vibrational energy (Hartree): 0.115559
Internal energy at 0 K (Hartree): -416.7514
Internal energy at 298.15 K (Hartree): -416.74574
Enthalpy at 298.15 K (Hartree): -416.744796
Free energy at 298.15 K (Hartree): -416.781282
Heat capacity at 298.15 K (cal/mol K): 23.74
Atomization energy at 0 K (kcal/mol): -1529.132128961
Atomization energy at 298.15 K (kcal/mol): -1538.9124842351
Atomization enthalpy at 298.15 K (kcal/mol): -1547.209408233
Atomization free energy at 298.15 K (kcal/mol): -1424.754164428