Molecule SMILES: CC(=O)CC1NC1(C)C
Rotational constants A, B, C (GHz): 3.54856, 0.81975, 0.73468
Dipole moment mu (Debye): 2.1379
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1640.8275
Zero-point vibrational energy (Hartree): 0.190634
Internal energy at 0 K (Hartree): -404.357947
Internal energy at 298.15 K (Hartree): -404.347087
Enthalpy at 298.15 K (Hartree): -404.346142
Free energy at 298.15 K (Hartree): -404.395039
Heat capacity at 298.15 K (cal/mol K): 38.848
Atomization energy at 0 K (kcal/mol): -2057.3221419861
Atomization energy at 298.15 K (kcal/mol): -2070.059947177
Atomization enthalpy at 298.15 K (kcal/mol): -2082.507215701
Atomization free energy at 298.15 K (kcal/mol): -1910.97825806