Molecule SMILES: CC(O)C1C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.50935, 1.33065, 1.04098
Dipole moment mu (Debye): 1.229
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1269.1219
Zero-point vibrational energy (Hartree): 0.205015
Internal energy at 0 K (Hartree): -388.247272
Internal energy at 298.15 K (Hartree): -388.237785
Enthalpy at 298.15 K (Hartree): -388.236841
Free energy at 298.15 K (Hartree): -388.28128
Heat capacity at 298.15 K (cal/mol K): 36.938
Atomization energy at 0 K (kcal/mol): -2136.4767547551
Atomization energy at 298.15 K (kcal/mol): -2150.965310056
Atomization enthalpy at 298.15 K (kcal/mol): -2164.006202094
Atomization free energy at 298.15 K (kcal/mol): -1981.820259106