Molecule SMILES: CC1OCC2=NNC=C12
Rotational constants A, B, C (GHz): 3.17196, 1.56157, 1.10992
Dipole moment mu (Debye): 2.9652
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1068.9617
Zero-point vibrational energy (Hartree): 0.138694
Internal energy at 0 K (Hartree): -418.023466
Internal energy at 298.15 K (Hartree): -418.015924
Enthalpy at 298.15 K (Hartree): -418.014979
Free energy at 298.15 K (Hartree): -418.05581
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1699.513372641
Atomization energy at 298.15 K (kcal/mol): -1709.889861465
Atomization enthalpy at 298.15 K (kcal/mol): -1719.372149964
Atomization free energy at 298.15 K (kcal/mol): -1583.309373494