Molecule SMILES: CC1(C(=O)C(N1)(C)C)C
Rotational constants A, B, C (GHz): 2.27517, 1.32317, 1.29536
Dipole moment mu (Debye): 2.2731
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1197.7369
Zero-point vibrational energy (Hartree): 0.190734
Internal energy at 0 K (Hartree): -404.36502
Internal energy at 298.15 K (Hartree): -404.354367
Enthalpy at 298.15 K (Hartree): -404.353422
Free energy at 298.15 K (Hartree): -404.399878
Heat capacity at 298.15 K (cal/mol K): 39.479
Atomization energy at 0 K (kcal/mol): -2061.7605131431
Atomization energy at 298.15 K (kcal/mol): -2074.6282126971
Atomization enthalpy at 298.15 K (kcal/mol): -2087.075481221
Atomization free energy at 298.15 K (kcal/mol): -1914.014774111