Molecule SMILES: CC(O)C1CC(C)C1
Rotational constants A, B, C (GHz): 4.3081, 1.10258, 0.96151
Dipole moment mu (Debye): 1.5227
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1294.8346
Zero-point vibrational energy (Hartree): 0.199002
Internal energy at 0 K (Hartree): -350.20368
Internal energy at 298.15 K (Hartree): -350.194272
Enthalpy at 298.15 K (Hartree): -350.193328
Free energy at 298.15 K (Hartree): -350.23766
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -2012.9704333751
Atomization energy at 298.15 K (kcal/mol): -2026.619381634
Atomization enthalpy at 298.15 K (kcal/mol): -2039.067905176
Atomization free energy at 298.15 K (kcal/mol): -1867.423485879