Molecule SMILES: CCn1ncc(n1)N
Rotational constants A, B, C (GHz): 4.96798, 1.40981, 1.19659
Dipole moment mu (Debye): 1.1817
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1021.7823
Zero-point vibrational energy (Hartree): 0.132686
Internal energy at 0 K (Hartree): -376.112756
Internal energy at 298.15 K (Hartree): -376.104957
Enthalpy at 298.15 K (Hartree): -376.104012
Free energy at 298.15 K (Hartree): -376.14551
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1498.51659236
Atomization energy at 298.15 K (kcal/mol): -1507.842003609
Atomization enthalpy at 298.15 K (kcal/mol): -1516.731923612
Atomization free energy at 298.15 K (kcal/mol): -1391.336800142