Molecule SMILES: CCCC(=O)N1CCC1
Rotational constants A, B, C (GHz): 3.94207, 0.79451, 0.67817
Dipole moment mu (Debye): 3.7115
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1722.3202
Zero-point vibrational energy (Hartree): 0.193452
Internal energy at 0 K (Hartree): -404.374798
Internal energy at 298.15 K (Hartree): -404.364432
Enthalpy at 298.15 K (Hartree): -404.363488
Free energy at 298.15 K (Hartree): -404.412482
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -2067.8962961451
Atomization energy at 298.15 K (kcal/mol): -2080.9440907821
Atomization enthalpy at 298.15 K (kcal/mol): -2093.391986815
Atomization free energy at 298.15 K (kcal/mol): -1921.9238975471