Molecule SMILES: NC1=NC2CCCC2O1
Rotational constants A, B, C (GHz): 3.21428, 1.44204, 1.24676
Dipole moment mu (Debye): 1.4191
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1066.3721
Zero-point vibrational energy (Hartree): 0.16323
Internal energy at 0 K (Hartree): -419.258231
Internal energy at 298.15 K (Hartree): -419.250719
Enthalpy at 298.15 K (Hartree): -419.249775
Free energy at 298.15 K (Hartree): -419.290224
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1846.487903112
Atomization energy at 298.15 K (kcal/mol): -1858.660322694
Atomization enthalpy at 298.15 K (kcal/mol): -1869.329230712
Atomization free energy at 298.15 K (kcal/mol): -1716.692686534