Molecule SMILES: CCCCC(=O)N1CC1
Rotational constants A, B, C (GHz): 4.86034, 0.63798, 0.58406
Dipole moment mu (Debye): 2.8971
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1966.1409
Zero-point vibrational energy (Hartree): 0.192496
Internal energy at 0 K (Hartree): -404.358382
Internal energy at 298.15 K (Hartree): -404.347918
Enthalpy at 298.15 K (Hartree): -404.346973
Free energy at 298.15 K (Hartree): -404.395716
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -2057.5951084011
Atomization energy at 298.15 K (kcal/mol): -2070.5814071561
Atomization enthalpy at 298.15 K (kcal/mol): -2083.02867568
Atomization free energy at 298.15 K (kcal/mol): -1911.4030816531