Molecule SMILES: OCC12CC1N(C2)C=O
Rotational constants A, B, C (GHz): 4.28525, 0.92394, 0.84198
Dipole moment mu (Debye): 4.202
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1363.3019
Zero-point vibrational energy (Hartree): 0.147286
Internal energy at 0 K (Hartree): -439.061299
Internal energy at 298.15 K (Hartree): -439.052598
Enthalpy at 298.15 K (Hartree): -439.051653
Free energy at 298.15 K (Hartree): -439.095268
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1735.1822392191
Atomization energy at 298.15 K (kcal/mol): -1745.719997856
Atomization enthalpy at 298.15 K (kcal/mol): -1755.79528236
Atomization free energy at 298.15 K (kcal/mol): -1613.364544558