Molecule SMILES: CC1(C(=O)NC1(C)C)C
Rotational constants A, B, C (GHz): 2.04996, 1.4731, 1.34777
Dipole moment mu (Debye): 3.7456
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1154.9733
Zero-point vibrational energy (Hartree): 0.191268
Internal energy at 0 K (Hartree): -404.390784
Internal energy at 298.15 K (Hartree): -404.380225
Enthalpy at 298.15 K (Hartree): -404.379281
Free energy at 298.15 K (Hartree): -404.425949
Heat capacity at 298.15 K (cal/mol K): 39.521
Atomization energy at 0 K (kcal/mol): -2077.927655019
Atomization energy at 298.15 K (kcal/mol): -2090.854340419
Atomization enthalpy at 298.15 K (kcal/mol): -2103.302236452
Atomization free energy at 298.15 K (kcal/mol): -1930.37456125