Molecule SMILES: CC(C)CN1CC(=O)C1
Rotational constants A, B, C (GHz): 4.37237, 0.72908, 0.72134
Dipole moment mu (Debye): 2.5633
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1673.1867
Zero-point vibrational energy (Hartree): 0.191679
Internal energy at 0 K (Hartree): -404.345997
Internal energy at 298.15 K (Hartree): -404.335981
Enthalpy at 298.15 K (Hartree): -404.335037
Free energy at 298.15 K (Hartree): -404.381481
Heat capacity at 298.15 K (cal/mol K): 36.707
Atomization energy at 0 K (kcal/mol): -2049.8234094361
Atomization energy at 298.15 K (kcal/mol): -2063.0908322231
Atomization enthalpy at 298.15 K (kcal/mol): -2075.538728256
Atomization free energy at 298.15 K (kcal/mol): -1902.470491038