Molecule SMILES: CC(C)N1CCC1=O
Rotational constants A, B, C (GHz): 3.06633, 1.65224, 1.36244
Dipole moment mu (Debye): 3.504
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1007.2652
Zero-point vibrational energy (Hartree): 0.164926
Internal energy at 0 K (Hartree): -365.095266
Internal energy at 298.15 K (Hartree): -365.086482
Enthalpy at 298.15 K (Hartree): -365.085538
Free energy at 298.15 K (Hartree): -365.12968
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1796.678121219
Atomization energy at 298.15 K (kcal/mol): -1808.052349353
Atomization enthalpy at 298.15 K (kcal/mol): -1818.72188488
Atomization free energy at 298.15 K (kcal/mol): -1671.151848368