Molecule SMILES: CC(CC=O)CC1CC1
Rotational constants A, B, C (GHz): 4.49895, 0.63292, 0.61202
Dipole moment mu (Debye): 2.8235
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1881.829
Zero-point vibrational energy (Hartree): 0.203445
Internal energy at 0 K (Hartree): -388.293268
Internal energy at 298.15 K (Hartree): -388.28275
Enthalpy at 298.15 K (Hartree): -388.281806
Free energy at 298.15 K (Hartree): -388.330231
Heat capacity at 298.15 K (cal/mol K): 37.692
Atomization energy at 0 K (kcal/mol): -2165.3396587191
Atomization energy at 298.15 K (kcal/mol): -2179.1812522411
Atomization enthalpy at 298.15 K (kcal/mol): -2192.222144279
Atomization free energy at 298.15 K (kcal/mol): -2012.5374521651