Molecule SMILES: CC(C)(C)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.19883, 1.02495, 0.96492
Dipole moment mu (Debye): 3.8517
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1344.3714
Zero-point vibrational energy (Hartree): 0.192303
Internal energy at 0 K (Hartree): -404.385764
Internal energy at 298.15 K (Hartree): -404.375738
Enthalpy at 298.15 K (Hartree): -404.374794
Free energy at 298.15 K (Hartree): -404.420386
Heat capacity at 298.15 K (cal/mol K): 38.07
Atomization energy at 0 K (kcal/mol): -2074.7775598391
Atomization energy at 298.15 K (kcal/mol): -2088.0387075361
Atomization enthalpy at 298.15 K (kcal/mol): -2100.486603569
Atomization free energy at 298.15 K (kcal/mol): -1926.8837286831