Molecule SMILES: CC(N1CC1C)C(C)=O
Rotational constants A, B, C (GHz): 2.71014, 1.08121, 0.9446
Dipole moment mu (Debye): 2.7345
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1370.9432
Zero-point vibrational energy (Hartree): 0.190764
Internal energy at 0 K (Hartree): -404.342844
Internal energy at 298.15 K (Hartree): -404.332143
Enthalpy at 298.15 K (Hartree): -404.331199
Free energy at 298.15 K (Hartree): -404.379123
Heat capacity at 298.15 K (cal/mol K): 38.415
Atomization energy at 0 K (kcal/mol): -2047.8448735591
Atomization energy at 298.15 K (kcal/mol): -2060.682452681
Atomization enthalpy at 298.15 K (kcal/mol): -2073.130348714
Atomization free energy at 298.15 K (kcal/mol): -1900.990824816