Molecule SMILES: CC(C)C(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.63956, 1.17222, 1.01971
Dipole moment mu (Debye): 2.674
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1312.2426
Zero-point vibrational energy (Hartree): 0.192365
Internal energy at 0 K (Hartree): -404.355533
Internal energy at 298.15 K (Hartree): -404.3452
Enthalpy at 298.15 K (Hartree): -404.344256
Free energy at 298.15 K (Hartree): -404.390761
Heat capacity at 298.15 K (cal/mol K): 38.094
Atomization energy at 0 K (kcal/mol): -2055.80733526
Atomization energy at 298.15 K (kcal/mol): -2068.875837694
Atomization enthalpy at 298.15 K (kcal/mol): -2081.323733727
Atomization free energy at 298.15 K (kcal/mol): -1908.293774558