Molecule SMILES: CC(O)CC1CC2CC12
Rotational constants A, B, C (GHz): 3.75066, 0.89078, 0.80443
Dipole moment mu (Debye): 1.2228
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1521.6039
Zero-point vibrational energy (Hartree): 0.205195
Internal energy at 0 K (Hartree): -388.262413
Internal energy at 298.15 K (Hartree): -388.25286
Enthalpy at 298.15 K (Hartree): -388.251916
Free energy at 298.15 K (Hartree): -388.2971
Heat capacity at 298.15 K (cal/mol K): 36.599
Atomization energy at 0 K (kcal/mol): -2145.977868524
Atomization energy at 298.15 K (kcal/mol): -2160.425008231
Atomization enthalpy at 298.15 K (kcal/mol): -2173.465900269
Atomization free energy at 298.15 K (kcal/mol): -1991.747451486