Molecule SMILES: CCC(C)N1CCC1=O
Rotational constants A, B, C (GHz): 2.10549, 1.22465, 1.15479
Dipole moment mu (Debye): 3.4146
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1285.7639
Zero-point vibrational energy (Hartree): 0.193315
Internal energy at 0 K (Hartree): -404.383736
Internal energy at 298.15 K (Hartree): -404.373589
Enthalpy at 298.15 K (Hartree): -404.372645
Free energy at 298.15 K (Hartree): -404.420112
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -2073.504971587
Atomization energy at 298.15 K (kcal/mol): -2086.690190695
Atomization enthalpy at 298.15 K (kcal/mol): -2099.138086728
Atomization free energy at 298.15 K (kcal/mol): -1926.7117912171