Molecule SMILES: CCC(C)N1CC(=O)C1
Rotational constants A, B, C (GHz): 2.762, 1.03727, 0.78722
Dipole moment mu (Debye): 2.7849
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1481.2866
Zero-point vibrational energy (Hartree): 0.191873
Internal energy at 0 K (Hartree): -404.343279
Internal energy at 298.15 K (Hartree): -404.333345
Enthalpy at 298.15 K (Hartree): -404.332401
Free energy at 298.15 K (Hartree): -404.378355
Heat capacity at 298.15 K (cal/mol K): 36.77
Atomization energy at 0 K (kcal/mol): -2048.117839974
Atomization energy at 298.15 K (kcal/mol): -2061.4367184991
Atomization enthalpy at 298.15 K (kcal/mol): -2073.884614532
Atomization free energy at 298.15 K (kcal/mol): -1900.508897904