Molecule SMILES: OC12C3CN(CC1=O)C23
Rotational constants A, B, C (GHz): 2.6973, 2.00623, 1.40074
Dipole moment mu (Debye): 1.6489
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 911.0972
Zero-point vibrational energy (Hartree): 0.125033
Internal energy at 0 K (Hartree): -437.851458
Internal energy at 298.15 K (Hartree): -437.84444
Enthalpy at 298.15 K (Hartree): -437.843495
Free energy at 298.15 K (Hartree): -437.882661
Heat capacity at 298.15 K (cal/mol K): 28.146
Atomization energy at 0 K (kcal/mol): -1603.847743064
Atomization energy at 298.15 K (kcal/mol): -1613.6644938601
Atomization enthalpy at 298.15 K (kcal/mol): -1622.553786354
Atomization free energy at 298.15 K (kcal/mol): -1493.665320281