Molecule SMILES: CC(O)C1CC2CC12C
Rotational constants A, B, C (GHz): 2.46315, 1.31065, 1.02484
Dipole moment mu (Debye): 1.4613
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1285.3081
Zero-point vibrational energy (Hartree): 0.204474
Internal energy at 0 K (Hartree): -388.269337
Internal energy at 298.15 K (Hartree): -388.259505
Enthalpy at 298.15 K (Hartree): -388.258561
Free energy at 298.15 K (Hartree): -388.303628
Heat capacity at 298.15 K (cal/mol K): 37.768
Atomization energy at 0 K (kcal/mol): -2150.3227408401
Atomization energy at 298.15 K (kcal/mol): -2164.594805536
Atomization enthalpy at 298.15 K (kcal/mol): -2177.635697574
Atomization free energy at 298.15 K (kcal/mol): -1995.843830238