Molecule SMILES: CC1=CNC(=O)COC1
Rotational constants A, B, C (GHz): 3.23676, 1.2458, 0.94006
Dipole moment mu (Debye): 3.6444
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1235.1181
Zero-point vibrational energy (Hartree): 0.148747
Internal energy at 0 K (Hartree): -439.120335
Internal energy at 298.15 K (Hartree): -439.111885
Enthalpy at 298.15 K (Hartree): -439.110941
Free energy at 298.15 K (Hartree): -439.15358
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1772.2278605431
Atomization energy at 298.15 K (kcal/mol): -1782.923123939
Atomization enthalpy at 298.15 K (kcal/mol): -1792.9990359521
Atomization free energy at 298.15 K (kcal/mol): -1649.955849366