Molecule SMILES: CC1(CC(=O)NC1)C
Rotational constants A, B, C (GHz): 3.72202, 1.51861, 1.42704
Dipole moment mu (Debye): 3.81
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 973.0263
Zero-point vibrational energy (Hartree): 0.1662
Internal energy at 0 K (Hartree): -365.12328
Internal energy at 298.15 K (Hartree): -365.115163
Enthalpy at 298.15 K (Hartree): -365.114219
Free energy at 298.15 K (Hartree): -365.155324
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1814.257158345
Atomization energy at 298.15 K (kcal/mol): -1826.049934982
Atomization enthalpy at 298.15 K (kcal/mol): -1836.719470509
Atomization free energy at 298.15 K (kcal/mol): -1687.2436891641