Molecule SMILES: CC(=O)NCC1CCC1
Rotational constants A, B, C (GHz): 4.244, 0.72027, 0.66045
Dipole moment mu (Debye): 3.4455
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1767.6584
Zero-point vibrational energy (Hartree): 0.193854
Internal energy at 0 K (Hartree): -404.378692
Internal energy at 298.15 K (Hartree): -404.368475
Enthalpy at 298.15 K (Hartree): -404.367531
Free energy at 298.15 K (Hartree): -404.416639
Heat capacity at 298.15 K (cal/mol K): 36.108
Atomization energy at 0 K (kcal/mol): -2070.339816191
Atomization energy at 298.15 K (kcal/mol): -2083.481109669
Atomization enthalpy at 298.15 K (kcal/mol): -2095.929005702
Atomization free energy at 298.15 K (kcal/mol): -1924.53245246