Molecule SMILES: CNC12COC1=NCC2
Rotational constants A, B, C (GHz): 2.36226, 1.7265, 1.39963
Dipole moment mu (Debye): 3.079
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1023.6104
Zero-point vibrational energy (Hartree): 0.160871
Internal energy at 0 K (Hartree): -419.163969
Internal energy at 298.15 K (Hartree): -419.15586
Enthalpy at 298.15 K (Hartree): -419.154916
Free energy at 298.15 K (Hartree): -419.19647
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1787.337649754
Atomization energy at 298.15 K (kcal/mol): -1799.135446463
Atomization enthalpy at 298.15 K (kcal/mol): -1809.804354481
Atomization free energy at 298.15 K (kcal/mol): -1657.861207748