Molecule SMILES: CC(C=O)C1(C)NC1C
Rotational constants A, B, C (GHz): 1.93222, 1.41046, 1.17973
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1232.546
Zero-point vibrational energy (Hartree): 0.191263
Internal energy at 0 K (Hartree): -404.344733
Internal energy at 298.15 K (Hartree): -404.334162
Enthalpy at 298.15 K (Hartree): -404.333218
Free energy at 298.15 K (Hartree): -404.38023
Heat capacity at 298.15 K (cal/mol K): 38.503
Atomization energy at 0 K (kcal/mol): -2049.0302380601
Atomization energy at 298.15 K (kcal/mol): -2061.949393352
Atomization enthalpy at 298.15 K (kcal/mol): -2074.397289385
Atomization free energy at 298.15 K (kcal/mol): -1901.685477279