Molecule SMILES: C1NC2CN=COC12
Rotational constants A, B, C (GHz): 3.6072, 2.34189, 1.71332
Dipole moment mu (Debye): 3.1433
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 775.2038
Zero-point vibrational energy (Hartree): 0.133866
Internal energy at 0 K (Hartree): -379.90329
Internal energy at 298.15 K (Hartree): -379.896912
Enthalpy at 298.15 K (Hartree): -379.895968
Free energy at 298.15 K (Hartree): -379.933993
Heat capacity at 298.15 K (cal/mol K): 24.458
Atomization energy at 0 K (kcal/mol): -1527.949902005
Atomization energy at 298.15 K (kcal/mol): -1538.167631052
Atomization enthalpy at 298.15 K (kcal/mol): -1547.058178564
Atomization free energy at 298.15 K (kcal/mol): -1419.843278994