Molecule SMILES: CC(C)(O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 2.8689, 1.11766, 1.04336
Dipole moment mu (Debye): 2.9887
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1271.7469
Zero-point vibrational energy (Hartree): 0.16827
Internal energy at 0 K (Hartree): -440.280405
Internal energy at 298.15 K (Hartree): -440.270227
Enthalpy at 298.15 K (Hartree): -440.269283
Free energy at 298.15 K (Hartree): -440.31612
Heat capacity at 298.15 K (cal/mol K): 37.118
Atomization energy at 0 K (kcal/mol): -1872.330606259
Atomization energy at 298.15 K (kcal/mol): -1883.718639591
Atomization enthalpy at 298.15 K (kcal/mol): -1894.980543614
Atomization free energy at 298.15 K (kcal/mol): -1738.23758054