Molecule SMILES: CC(O)C(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.72944, 1.20443, 0.97508
Dipole moment mu (Debye): 1.8416
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1274.512
Zero-point vibrational energy (Hartree): 0.169037
Internal energy at 0 K (Hartree): -440.28211
Internal energy at 298.15 K (Hartree): -440.272245
Enthalpy at 298.15 K (Hartree): -440.271301
Free energy at 298.15 K (Hartree): -440.31701
Heat capacity at 298.15 K (cal/mol K): 36.452
Atomization energy at 0 K (kcal/mol): -1873.4005091041
Atomization energy at 298.15 K (kcal/mol): -1884.984952753
Atomization enthalpy at 298.15 K (kcal/mol): -1896.246856776
Atomization free energy at 298.15 K (kcal/mol): -1738.79606355