Molecule SMILES: O=C1C2C3NC4C3N2C14
Rotational constants A, B, C (GHz): 3.30525, 1.92783, 1.82305
Dipole moment mu (Debye): 4.1408
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 799.3479
Zero-point vibrational energy (Hartree): 0.115306
Internal energy at 0 K (Hartree): -416.710801
Internal energy at 298.15 K (Hartree): -416.705077
Enthalpy at 298.15 K (Hartree): -416.704133
Free energy at 298.15 K (Hartree): -416.740747
Heat capacity at 298.15 K (cal/mol K): 24.056
Atomization energy at 0 K (kcal/mol): -1503.65589107
Atomization energy at 298.15 K (kcal/mol): -1513.3960857681
Atomization enthalpy at 298.15 K (kcal/mol): -1521.693009766
Atomization free energy at 298.15 K (kcal/mol): -1399.318087113