Molecule SMILES: CC(C)CN1CCC1=O
Rotational constants A, B, C (GHz): 2.94233, 0.9697, 0.81734
Dipole moment mu (Debye): 3.4941
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1502.0553
Zero-point vibrational energy (Hartree): 0.19339
Internal energy at 0 K (Hartree): -404.382728
Internal energy at 298.15 K (Hartree): -404.372668
Enthalpy at 298.15 K (Hartree): -404.371724
Free energy at 298.15 K (Hartree): -404.418759
Heat capacity at 298.15 K (cal/mol K): 36.355
Atomization energy at 0 K (kcal/mol): -2072.872442515
Atomization energy at 298.15 K (kcal/mol): -2086.112254906
Atomization enthalpy at 298.15 K (kcal/mol): -2098.560150939
Atomization free energy at 298.15 K (kcal/mol): -1925.8627715401