Molecule SMILES: O=CN1C2C3CN=C1C23
Rotational constants A, B, C (GHz): 3.66677, 1.56153, 1.2934
Dipole moment mu (Debye): 5.5076
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 956.0542
Zero-point vibrational energy (Hartree): 0.111983
Internal energy at 0 K (Hartree): -416.690506
Internal energy at 298.15 K (Hartree): -416.683629
Enthalpy at 298.15 K (Hartree): -416.682685
Free energy at 298.15 K (Hartree): -416.721816
Heat capacity at 298.15 K (cal/mol K): 26.786
Atomization energy at 0 K (kcal/mol): -1490.9205959151
Atomization energy at 298.15 K (kcal/mol): -1499.937272736
Atomization enthalpy at 298.15 K (kcal/mol): -1508.234196734
Atomization free energy at 298.15 K (kcal/mol): -1387.438714234