Molecule SMILES: O=CNCC1CC(=O)O1
Rotational constants A, B, C (GHz): 5.99716, 0.72806, 0.67879
Dipole moment mu (Debye): 0.4564
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1562.8266
Zero-point vibrational energy (Hartree): 0.124152
Internal energy at 0 K (Hartree): -475.07513
Internal energy at 298.15 K (Hartree): -475.066544
Enthalpy at 298.15 K (Hartree): -475.0656
Free energy at 298.15 K (Hartree): -475.110188
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1607.5280833491
Atomization energy at 298.15 K (kcal/mol): -1616.360272524
Atomization enthalpy at 298.15 K (kcal/mol): -1625.250192527
Atomization free energy at 298.15 K (kcal/mol): -1499.5086840891