Molecule SMILES: C1N2C=NC3C=CCC123
Rotational constants A, B, C (GHz): 3.0225, 2.01519, 1.43326
Dipole moment mu (Debye): 2.0076
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 907.4354
Zero-point vibrational energy (Hartree): 0.139293
Internal energy at 0 K (Hartree): -380.864407
Internal energy at 298.15 K (Hartree): -380.857997
Enthalpy at 298.15 K (Hartree): -380.857053
Free energy at 298.15 K (Hartree): -380.894907
Heat capacity at 298.15 K (cal/mol K): 26.551
Atomization energy at 0 K (kcal/mol): -1736.378271373
Atomization energy at 298.15 K (kcal/mol): -1747.465727894
Atomization enthalpy at 298.15 K (kcal/mol): -1756.948643902
Atomization free energy at 298.15 K (kcal/mol): -1619.273169302