Molecule SMILES: CC(C)(C)N1CCC1=O
Rotational constants A, B, C (GHz): 2.40042, 1.38388, 1.10572
Dipole moment mu (Debye): 3.5183
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1224.8937
Zero-point vibrational energy (Hartree): 0.19252
Internal energy at 0 K (Hartree): -404.385742
Internal energy at 298.15 K (Hartree): -404.375726
Enthalpy at 298.15 K (Hartree): -404.374782
Free energy at 298.15 K (Hartree): -404.420837
Heat capacity at 298.15 K (cal/mol K): 37.445
Atomization energy at 0 K (kcal/mol): -2074.763754641
Atomization energy at 298.15 K (kcal/mol): -2088.031177428
Atomization enthalpy at 298.15 K (kcal/mol): -2100.479073461
Atomization free energy at 298.15 K (kcal/mol): -1927.166735242