Molecule SMILES: CC(=O)N1CC(C1)(C)C
Rotational constants A, B, C (GHz): 3.34477, 0.94943, 0.89526
Dipole moment mu (Debye): 4.053
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1442.496
Zero-point vibrational energy (Hartree): 0.191798
Internal energy at 0 K (Hartree): -404.381549
Internal energy at 298.15 K (Hartree): -404.370937
Enthalpy at 298.15 K (Hartree): -404.369993
Free energy at 298.15 K (Hartree): -404.418932
Heat capacity at 298.15 K (cal/mol K): 37.572
Atomization energy at 0 K (kcal/mol): -2072.132609404
Atomization energy at 298.15 K (kcal/mol): -2085.026036827
Atomization enthalpy at 298.15 K (kcal/mol): -2097.47393286
Atomization free energy at 298.15 K (kcal/mol): -1925.971330597