Molecule SMILES: CC(C(C)=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.27401, 1.309, 1.10326
Dipole moment mu (Debye): 2.2956
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1242.8046
Zero-point vibrational energy (Hartree): 0.191375
Internal energy at 0 K (Hartree): -404.350508
Internal energy at 298.15 K (Hartree): -404.339936
Enthalpy at 298.15 K (Hartree): -404.338992
Free energy at 298.15 K (Hartree): -404.386269
Heat capacity at 298.15 K (cal/mol K): 38.604
Atomization energy at 0 K (kcal/mol): -2052.6541025351
Atomization energy at 298.15 K (kcal/mol): -2065.5726303181
Atomization enthalpy at 298.15 K (kcal/mol): -2078.020526351
Atomization free energy at 298.15 K (kcal/mol): -1905.4750041301