Molecule SMILES: C1C2NC3=CON=C3C12
Rotational constants A, B, C (GHz): 4.06812, 1.59323, 1.25128
Dipole moment mu (Debye): 4.0818
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 949.7366
Zero-point vibrational energy (Hartree): 0.115932
Internal energy at 0 K (Hartree): -416.771531
Internal energy at 298.15 K (Hartree): -416.765365
Enthalpy at 298.15 K (Hartree): -416.764421
Free energy at 298.15 K (Hartree): -416.801872
Heat capacity at 298.15 K (cal/mol K): 25.492
Atomization energy at 0 K (kcal/mol): -1541.76451264
Atomization energy at 298.15 K (kcal/mol): -1551.22734836
Atomization enthalpy at 298.15 K (kcal/mol): -1559.524272358
Atomization free energy at 298.15 K (kcal/mol): -1437.674574738