Molecule SMILES: CC1CC(=O)NC1(C)C
Rotational constants A, B, C (GHz): 2.31323, 1.40335, 1.09982
Dipole moment mu (Debye): 4.0111
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1219.4969
Zero-point vibrational energy (Hartree): 0.193849
Internal energy at 0 K (Hartree): -404.415833
Internal energy at 298.15 K (Hartree): -404.40629
Enthalpy at 298.15 K (Hartree): -404.405346
Free energy at 298.15 K (Hartree): -404.44947
Heat capacity at 298.15 K (cal/mol K): 37.174
Atomization energy at 0 K (kcal/mol): -2093.6461279601
Atomization energy at 298.15 K (kcal/mol): -2107.2103625041
Atomization enthalpy at 298.15 K (kcal/mol): -2119.658258537
Atomization free energy at 298.15 K (kcal/mol): -1945.1342004391