Molecule SMILES: CC1CC2(O)CC(C)C12
Rotational constants A, B, C (GHz): 2.0985, 1.64557, 1.11241
Dipole moment mu (Debye): 1.141
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1203.2705
Zero-point vibrational energy (Hartree): 0.204925
Internal energy at 0 K (Hartree): -388.267177
Internal energy at 298.15 K (Hartree): -388.257692
Enthalpy at 298.15 K (Hartree): -388.256748
Free energy at 298.15 K (Hartree): -388.300932
Heat capacity at 298.15 K (cal/mol K): 37.172
Atomization energy at 0 K (kcal/mol): -2148.9673214001
Atomization energy at 298.15 K (kcal/mol): -2163.4571317191
Atomization enthalpy at 298.15 K (kcal/mol): -2176.498023757
Atomization free energy at 298.15 K (kcal/mol): -1994.152065974