Molecule SMILES: CC1(C)CC(O)C(=O)N1
Rotational constants A, B, C (GHz): 2.68311, 1.26435, 1.08347
Dipole moment mu (Debye): 3.9679
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1208.2104
Zero-point vibrational energy (Hartree): 0.170553
Internal energy at 0 K (Hartree): -440.342717
Internal energy at 298.15 K (Hartree): -440.333504
Enthalpy at 298.15 K (Hartree): -440.33256
Free energy at 298.15 K (Hartree): -440.376215
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -1911.4319470671
Atomization energy at 298.15 K (kcal/mol): -1923.4255265841
Atomization enthalpy at 298.15 K (kcal/mol): -1934.687430607
Atomization free energy at 298.15 K (kcal/mol): -1775.947733895