Molecule SMILES: C1N2C=NC3CC=CC123
Rotational constants A, B, C (GHz): 3.05808, 1.97691, 1.41313
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 915.7178
Zero-point vibrational energy (Hartree): 0.139277
Internal energy at 0 K (Hartree): -380.864055
Internal energy at 298.15 K (Hartree): -380.857595
Enthalpy at 298.15 K (Hartree): -380.856651
Free energy at 298.15 K (Hartree): -380.894644
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1736.157388205
Atomization energy at 298.15 K (kcal/mol): -1747.213469276
Atomization enthalpy at 298.15 K (kcal/mol): -1756.696385284
Atomization free energy at 298.15 K (kcal/mol): -1619.108134435