Molecule SMILES: CC(C)(C)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.61322, 1.25003, 1.07873
Dipole moment mu (Debye): 2.5823
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1261.7744
Zero-point vibrational energy (Hartree): 0.1918
Internal energy at 0 K (Hartree): -404.356574
Internal energy at 298.15 K (Hartree): -404.346283
Enthalpy at 298.15 K (Hartree): -404.345339
Free energy at 298.15 K (Hartree): -404.392972
Heat capacity at 298.15 K (cal/mol K): 38.064
Atomization energy at 0 K (kcal/mol): -2056.4605721291
Atomization energy at 298.15 K (kcal/mol): -2069.5554299411
Atomization enthalpy at 298.15 K (kcal/mol): -2082.003325974
Atomization free energy at 298.15 K (kcal/mol): -1909.6811969571