Molecule SMILES: CC(=O)CC1(CO)CN1
Rotational constants A, B, C (GHz): 2.28919, 1.36331, 1.07837
Dipole moment mu (Debye): 2.6994
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1210.2492
Zero-point vibrational energy (Hartree): 0.169338
Internal energy at 0 K (Hartree): -440.277097
Internal energy at 298.15 K (Hartree): -440.267261
Enthalpy at 298.15 K (Hartree): -440.266317
Free energy at 298.15 K (Hartree): -440.312348
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -1870.2548064871
Atomization energy at 298.15 K (kcal/mol): -1881.8574478971
Atomization enthalpy at 298.15 K (kcal/mol): -1893.11935192
Atomization free energy at 298.15 K (kcal/mol): -1735.870616592