Molecule SMILES: NC1=NC2C=CCC2O1
Rotational constants A, B, C (GHz): 3.58913, 1.44754, 1.21913
Dipole moment mu (Debye): 1.5539
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1034.6814
Zero-point vibrational energy (Hartree): 0.13943
Internal energy at 0 K (Hartree): -418.048152
Internal energy at 298.15 K (Hartree): -418.040991
Enthalpy at 298.15 K (Hartree): -418.040047
Free energy at 298.15 K (Hartree): -418.079789
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1715.004059815
Atomization energy at 298.15 K (kcal/mol): -1725.6196295681
Atomization enthalpy at 298.15 K (kcal/mol): -1735.102545576
Atomization free energy at 298.15 K (kcal/mol): -1598.356411805