Molecule SMILES: CC12NC3C1C2OC3=N
Rotational constants A, B, C (GHz): 4.14632, 1.41371, 1.27779
Dipole moment mu (Debye): 3.9814
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1014.0311
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -417.968103
Internal energy at 298.15 K (Hartree): -417.960972
Enthalpy at 298.15 K (Hartree): -417.960027
Free energy at 298.15 K (Hartree): -417.999354
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1664.772591874
Atomization energy at 298.15 K (kcal/mol): -1675.4069868971
Atomization enthalpy at 298.15 K (kcal/mol): -1684.889275396
Atomization free energy at 298.15 K (kcal/mol): -1547.88272539