Molecule SMILES: CCCc1cncn1C
Rotational constants A, B, C (GHz): 3.1871, 1.01069, 0.82099
Dipole moment mu (Debye): 4.0104
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1460.158
Zero-point vibrational energy (Hartree): 0.183626
Internal energy at 0 K (Hartree): -383.318599
Internal energy at 298.15 K (Hartree): -383.309047
Enthalpy at 298.15 K (Hartree): -383.308103
Free energy at 298.15 K (Hartree): -383.353782
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -2020.702599273
Atomization energy at 298.15 K (kcal/mol): -2033.3726334921
Atomization enthalpy at 298.15 K (kcal/mol): -2045.22753352
Atomization free energy at 298.15 K (kcal/mol): -1879.7941983051