Molecule SMILES: CC(=O)C12COCC1N2
Rotational constants A, B, C (GHz): 3.27712, 1.32831, 1.08981
Dipole moment mu (Debye): 2.2638
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1128.8942
Zero-point vibrational energy (Hartree): 0.147802
Internal energy at 0 K (Hartree): -439.08572
Internal energy at 298.15 K (Hartree): -439.077339
Enthalpy at 298.15 K (Hartree): -439.076395
Free energy at 298.15 K (Hartree): -439.119277
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1750.5066365081
Atomization energy at 298.15 K (kcal/mol): -1761.2451980251
Atomization enthalpy at 298.15 K (kcal/mol): -1771.321110038
Atomization free energy at 298.15 K (kcal/mol): -1628.4304081391