Molecule SMILES: CC1N=COC2CNC12
Rotational constants A, B, C (GHz): 2.50703, 1.84795, 1.23992
Dipole moment mu (Debye): 3.0052
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1039.0955
Zero-point vibrational energy (Hartree): 0.161818
Internal energy at 0 K (Hartree): -419.196221
Internal energy at 298.15 K (Hartree): -419.188459
Enthalpy at 298.15 K (Hartree): -419.187515
Free energy at 298.15 K (Hartree): -419.228567
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1807.576070022
Atomization energy at 298.15 K (kcal/mol): -1819.591612354
Atomization enthalpy at 298.15 K (kcal/mol): -1830.260520372
Atomization free energy at 298.15 K (kcal/mol): -1678.002364121