Molecule SMILES: CC(C)C1CC(=O)N1C
Rotational constants A, B, C (GHz): 2.62646, 1.17657, 1.00832
Dipole moment mu (Debye): 3.799
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1305.8687
Zero-point vibrational energy (Hartree): 0.192816
Internal energy at 0 K (Hartree): -404.383939
Internal energy at 298.15 K (Hartree): -404.373701
Enthalpy at 298.15 K (Hartree): -404.372756
Free energy at 298.15 K (Hartree): -404.419213
Heat capacity at 298.15 K (cal/mol K): 37.163
Atomization energy at 0 K (kcal/mol): -2073.6323559141
Atomization energy at 298.15 K (kcal/mol): -2086.7604717031
Atomization enthalpy at 298.15 K (kcal/mol): -2099.207740227
Atomization free energy at 298.15 K (kcal/mol): -1926.1476606261