Molecule SMILES: CC(=O)C1OC1C1CN1
Rotational constants A, B, C (GHz): 3.07009, 1.19852, 1.05005
Dipole moment mu (Debye): 3.9336
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1208.4564
Zero-point vibrational energy (Hartree): 0.145797
Internal energy at 0 K (Hartree): -439.048836
Internal energy at 298.15 K (Hartree): -439.039766
Enthalpy at 298.15 K (Hartree): -439.038822
Free energy at 298.15 K (Hartree): -439.083472
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1727.3615945521
Atomization energy at 298.15 K (kcal/mol): -1737.667802368
Atomization enthalpy at 298.15 K (kcal/mol): -1747.743714381
Atomization free energy at 298.15 K (kcal/mol): -1605.962448394