Molecule SMILES: CCC(C)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.09422, 0.80563, 0.78518
Dipole moment mu (Debye): 3.9362
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1564.2782
Zero-point vibrational energy (Hartree): 0.193206
Internal energy at 0 K (Hartree): -404.382859
Internal energy at 298.15 K (Hartree): -404.372773
Enthalpy at 298.15 K (Hartree): -404.371829
Free energy at 298.15 K (Hartree): -404.418511
Heat capacity at 298.15 K (cal/mol K): 36.994
Atomization energy at 0 K (kcal/mol): -2072.9546461941
Atomization energy at 298.15 K (kcal/mol): -2086.1781433511
Atomization enthalpy at 298.15 K (kcal/mol): -2098.626039384
Atomization free energy at 298.15 K (kcal/mol): -1925.7071493081