Molecule SMILES: CC1OC1CNC(C)=O
Rotational constants A, B, C (GHz): 4.45936, 0.69786, 0.65352
Dipole moment mu (Debye): 2.2763
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1764.8841
Zero-point vibrational energy (Hartree): 0.168674
Internal energy at 0 K (Hartree): -440.305358
Internal energy at 298.15 K (Hartree): -440.294861
Enthalpy at 298.15 K (Hartree): -440.293916
Free energy at 298.15 K (Hartree): -440.343424
Heat capacity at 298.15 K (cal/mol K): 36.154
Atomization energy at 0 K (kcal/mol): -1887.9888383361
Atomization energy at 298.15 K (kcal/mol): -1899.1766962971
Atomization enthalpy at 298.15 K (kcal/mol): -1910.437972811
Atomization free energy at 298.15 K (kcal/mol): -1755.3710862761