Molecule SMILES: CC(O)CC1CN1C=O
Rotational constants A, B, C (GHz): 2.89063, 0.88383, 0.78028
Dipole moment mu (Debye): 4.1784
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1521.272
Zero-point vibrational energy (Hartree): 0.16882
Internal energy at 0 K (Hartree): -440.278362
Internal energy at 298.15 K (Hartree): -440.268411
Enthalpy at 298.15 K (Hartree): -440.267467
Free energy at 298.15 K (Hartree): -440.314022
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1871.0486053721
Atomization energy at 298.15 K (kcal/mol): -1882.579083247
Atomization enthalpy at 298.15 K (kcal/mol): -1893.84098727
Atomization free energy at 298.15 K (kcal/mol): -1736.9210666581