Molecule SMILES: CCCC1(C)CC(=O)N1
Rotational constants A, B, C (GHz): 3.04735, 0.88916, 0.8017
Dipole moment mu (Debye): 4.0632
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1543.0799
Zero-point vibrational energy (Hartree): 0.192643
Internal energy at 0 K (Hartree): -404.388305
Internal energy at 298.15 K (Hartree): -404.378169
Enthalpy at 298.15 K (Hartree): -404.377225
Free energy at 298.15 K (Hartree): -404.423799
Heat capacity at 298.15 K (cal/mol K): 37.586
Atomization energy at 0 K (kcal/mol): -2076.3720602081
Atomization energy at 298.15 K (kcal/mol): -2089.5641819151
Atomization enthalpy at 298.15 K (kcal/mol): -2102.012077948
Atomization free energy at 298.15 K (kcal/mol): -1929.0254169001