Molecule SMILES: CCC1CCCN1C=O
Rotational constants A, B, C (GHz): 2.2905, 1.23998, 0.85548
Dipole moment mu (Debye): 4.2394
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1399.8384
Zero-point vibrational energy (Hartree): 0.195484
Internal energy at 0 K (Hartree): -404.397791
Internal energy at 298.15 K (Hartree): -404.388415
Enthalpy at 298.15 K (Hartree): -404.38747
Free energy at 298.15 K (Hartree): -404.432496
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -2082.3246105821
Atomization energy at 298.15 K (kcal/mol): -2095.9936391291
Atomization enthalpy at 298.15 K (kcal/mol): -2108.440907653
Atomization free energy at 298.15 K (kcal/mol): -1934.4828626731