Molecule SMILES: CC1N(C)CCCC1=O
Rotational constants A, B, C (GHz): 2.04684, 1.75514, 1.01028
Dipole moment mu (Debye): 2.9026
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1224.8213
Zero-point vibrational energy (Hartree): 0.194686
Internal energy at 0 K (Hartree): -404.373591
Internal energy at 298.15 K (Hartree): -404.364441
Enthalpy at 298.15 K (Hartree): -404.363497
Free energy at 298.15 K (Hartree): -404.407351
Heat capacity at 298.15 K (cal/mol K): 35.082
Atomization energy at 0 K (kcal/mol): -2067.138892782
Atomization energy at 298.15 K (kcal/mol): -2080.9497383631
Atomization enthalpy at 298.15 K (kcal/mol): -2093.397634396
Atomization free energy at 298.15 K (kcal/mol): -1918.704148868