Molecule SMILES: CC1COC(=N)C(=O)C1
Rotational constants A, B, C (GHz): 2.85752, 1.34299, 0.94907
Dipole moment mu (Debye): 5.2295
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1221.6003
Zero-point vibrational energy (Hartree): 0.147667
Internal energy at 0 K (Hartree): -439.116515
Internal energy at 298.15 K (Hartree): -439.107931
Enthalpy at 298.15 K (Hartree): -439.106987
Free energy at 298.15 K (Hartree): -439.150504
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1769.830776163
Atomization energy at 298.15 K (kcal/mol): -1780.441953353
Atomization enthalpy at 298.15 K (kcal/mol): -1790.517865366
Atomization free energy at 298.15 K (kcal/mol): -1648.025631682