Molecule SMILES: CCn1c(=NC)onn1
Rotational constants A, B, C (GHz): 2.21038, 1.56729, 0.99085
Dipole moment mu (Debye): 2.3913
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1206.5764
Zero-point vibrational energy (Hartree): 0.134355
Internal energy at 0 K (Hartree): -451.281494
Internal energy at 298.15 K (Hartree): -451.27212
Enthalpy at 298.15 K (Hartree): -451.271176
Free energy at 298.15 K (Hartree): -451.317698
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1563.877302291
Atomization energy at 298.15 K (kcal/mol): -1573.102939609
Atomization enthalpy at 298.15 K (kcal/mol): -1582.585855617
Atomization free energy at 298.15 K (kcal/mol): -1449.479274046