Molecule SMILES: OC12CCC1N(C2)C=O
Rotational constants A, B, C (GHz): 3.21445, 1.20979, 1.03071
Dipole moment mu (Debye): 4.234
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1179.5816
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -439.076041
Internal energy at 298.15 K (Hartree): -439.067418
Enthalpy at 298.15 K (Hartree): -439.066473
Free energy at 298.15 K (Hartree): -439.110312
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1744.432976897
Atomization energy at 298.15 K (kcal/mol): -1755.019681236
Atomization enthalpy at 298.15 K (kcal/mol): -1765.09496574
Atomization free energy at 298.15 K (kcal/mol): -1622.8047899541