Molecule SMILES: CC(O)C1CC2CC1C2
Rotational constants A, B, C (GHz): 3.1582, 1.18602, 1.03533
Dipole moment mu (Debye): 1.3922
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1266.9979
Zero-point vibrational energy (Hartree): 0.207438
Internal energy at 0 K (Hartree): -388.284226
Internal energy at 298.15 K (Hartree): -388.275607
Enthalpy at 298.15 K (Hartree): -388.274662
Free energy at 298.15 K (Hartree): -388.317268
Heat capacity at 298.15 K (cal/mol K): 34.594
Atomization energy at 0 K (kcal/mol): -2159.665722341
Atomization energy at 298.15 K (kcal/mol): -2174.698955454
Atomization enthalpy at 298.15 K (kcal/mol): -2187.739219983
Atomization free energy at 298.15 K (kcal/mol): -2004.403052998