Molecule SMILES: CC(=O)C(C)(C)N1CC1
Rotational constants A, B, C (GHz): 2.33047, 1.34263, 1.16652
Dipole moment mu (Debye): 2.4816
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1208.716
Zero-point vibrational energy (Hartree): 0.190553
Internal energy at 0 K (Hartree): -404.339393
Internal energy at 298.15 K (Hartree): -404.328836
Enthalpy at 298.15 K (Hartree): -404.327892
Free energy at 298.15 K (Hartree): -404.375318
Heat capacity at 298.15 K (cal/mol K): 38.784
Atomization energy at 0 K (kcal/mol): -2045.67934
Atomization energy at 298.15 K (kcal/mol): -2058.6072804181
Atomization enthalpy at 298.15 K (kcal/mol): -2071.055176451
Atomization free energy at 298.15 K (kcal/mol): -1898.603153071