Molecule SMILES: CC1(O)CC2N=COC12
Rotational constants A, B, C (GHz): 3.06128, 1.51666, 1.33831
Dipole moment mu (Debye): 1.7468
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1004.7155
Zero-point vibrational energy (Hartree): 0.147885
Internal energy at 0 K (Hartree): -439.089026
Internal energy at 298.15 K (Hartree): -439.081034
Enthalpy at 298.15 K (Hartree): -439.08009
Free energy at 298.15 K (Hartree): -439.121608
Heat capacity at 298.15 K (cal/mol K): 31.026
Atomization energy at 0 K (kcal/mol): -1752.581181262
Atomization energy at 298.15 K (kcal/mol): -1763.5638437801
Atomization enthalpy at 298.15 K (kcal/mol): -1773.639755793
Atomization free energy at 298.15 K (kcal/mol): -1629.893131618