Molecule SMILES: CC1CCC(=O)N(C)C1
Rotational constants A, B, C (GHz): 2.73226, 1.28197, 0.91492
Dipole moment mu (Debye): 3.753
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1324.0921
Zero-point vibrational energy (Hartree): 0.195426
Internal energy at 0 K (Hartree): -404.407636
Internal energy at 298.15 K (Hartree): -404.398225
Enthalpy at 298.15 K (Hartree): -404.397281
Free energy at 298.15 K (Hartree): -404.441778
Heat capacity at 298.15 K (cal/mol K): 35.15
Atomization energy at 0 K (kcal/mol): -2088.5024366871
Atomization energy at 298.15 K (kcal/mol): -2102.1495024191
Atomization enthalpy at 298.15 K (kcal/mol): -2114.597398452
Atomization free energy at 298.15 K (kcal/mol): -1940.3074012111