Molecule SMILES: CC(O)C1(C)CC(=O)N1
Rotational constants A, B, C (GHz): 2.66213, 1.23614, 1.05878
Dipole moment mu (Debye): 3.8726
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1220.6442
Zero-point vibrational energy (Hartree): 0.169188
Internal energy at 0 K (Hartree): -440.316379
Internal energy at 298.15 K (Hartree): -440.306842
Enthalpy at 298.15 K (Hartree): -440.305898
Free energy at 298.15 K (Hartree): -440.350365
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -1894.9046150251
Atomization energy at 298.15 K (kcal/mol): -1906.6948816261
Atomization enthalpy at 298.15 K (kcal/mol): -1917.956785649
Atomization free energy at 298.15 K (kcal/mol): -1759.7266262451