Molecule SMILES: CC12NC=NC1(C)C2O
Rotational constants A, B, C (GHz): 2.2823, 1.72884, 1.37495
Dipole moment mu (Debye): 1.5741
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1032.0526
Zero-point vibrational energy (Hartree): 0.158489
Internal energy at 0 K (Hartree): -419.204897
Internal energy at 298.15 K (Hartree): -419.195815
Enthalpy at 298.15 K (Hartree): -419.194871
Free energy at 298.15 K (Hartree): -419.23789
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1813.020338106
Atomization energy at 298.15 K (kcal/mol): -1824.207568558
Atomization enthalpy at 298.15 K (kcal/mol): -1834.876476576
Atomization free energy at 298.15 K (kcal/mol): -1683.852630528