Molecule SMILES: CCCc1ncnn1C
Rotational constants A, B, C (GHz): 3.21923, 1.03623, 0.84105
Dipole moment mu (Debye): 3.3745
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1421.4691
Zero-point vibrational energy (Hartree): 0.172213
Internal energy at 0 K (Hartree): -399.369739
Internal energy at 298.15 K (Hartree): -399.360282
Enthalpy at 298.15 K (Hartree): -399.359338
Free energy at 298.15 K (Hartree): -399.40544
Heat capacity at 298.15 K (cal/mol K): 33.108
Atomization energy at 0 K (kcal/mol): -1904.189238189
Atomization energy at 298.15 K (kcal/mol): -1916.02970551
Atomization enthalpy at 298.15 K (kcal/mol): -1927.291609533
Atomization free energy at 298.15 K (kcal/mol): -1769.98326085