Molecule SMILES: OC1C2CN(CC=O)C12
Rotational constants A, B, C (GHz): 3.56814, 0.99275, 0.90476
Dipole moment mu (Debye): 4.0982
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1305.4352
Zero-point vibrational energy (Hartree): 0.145891
Internal energy at 0 K (Hartree): -439.028905
Internal energy at 298.15 K (Hartree): -439.020192
Enthalpy at 298.15 K (Hartree): -439.019248
Free energy at 298.15 K (Hartree): -439.063057
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1714.8547126731
Atomization energy at 298.15 K (kcal/mol): -1725.3849412021
Atomization enthalpy at 298.15 K (kcal/mol): -1735.460853215
Atomization free energy at 298.15 K (kcal/mol): -1593.151852159