Molecule SMILES: CC(O)C1C(C=O)N1C
Rotational constants A, B, C (GHz): 2.13391, 1.38631, 1.11798
Dipole moment mu (Debye): 2.6536
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1201.556
Zero-point vibrational energy (Hartree): 0.167946
Internal energy at 0 K (Hartree): -440.256141
Internal energy at 298.15 K (Hartree): -440.245961
Enthalpy at 298.15 K (Hartree): -440.245017
Free energy at 298.15 K (Hartree): -440.291114
Heat capacity at 298.15 K (cal/mol K): 36.772
Atomization energy at 0 K (kcal/mol): -1857.1047278831
Atomization energy at 298.15 K (kcal/mol): -1868.4915061971
Atomization enthalpy at 298.15 K (kcal/mol): -1879.75341022
Atomization free energy at 298.15 K (kcal/mol): -1722.5460904861