Molecule SMILES: CC(C)C1CCC(=O)N1
Rotational constants A, B, C (GHz): 2.68048, 1.15228, 1.04167
Dipole moment mu (Debye): 3.9309
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1290.3431
Zero-point vibrational energy (Hartree): 0.195077
Internal energy at 0 K (Hartree): -404.411015
Internal energy at 298.15 K (Hartree): -404.401548
Enthalpy at 298.15 K (Hartree): -404.400604
Free energy at 298.15 K (Hartree): -404.445402
Heat capacity at 298.15 K (cal/mol K): 35.813
Atomization energy at 0 K (kcal/mol): -2090.6227895981
Atomization energy at 298.15 K (kcal/mol): -2104.2347148261
Atomization enthalpy at 298.15 K (kcal/mol): -2116.682610859
Atomization free energy at 298.15 K (kcal/mol): -1942.5814938271