Molecule SMILES: CCC(C)(C)C(=O)C
Rotational constants A, B, C (GHz): 2.95038, 1.46055, 1.27193
Dipole moment mu (Debye): 2.5002
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1112.0773
Zero-point vibrational energy (Hartree): 0.196663
Internal energy at 0 K (Hartree): -350.237857
Internal energy at 298.15 K (Hartree): -350.227416
Enthalpy at 298.15 K (Hartree): -350.226472
Free energy at 298.15 K (Hartree): -350.273198
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -2034.4168084681
Atomization energy at 298.15 K (kcal/mol): -2047.4175399301
Atomization enthalpy at 298.15 K (kcal/mol): -2059.866063472
Atomization free energy at 298.15 K (kcal/mol): -1889.723900721