Molecule SMILES: CC1OC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.29702, 1.81946, 1.18655
Dipole moment mu (Debye): 4.3934
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1076.4258
Zero-point vibrational energy (Hartree): 0.160683
Internal energy at 0 K (Hartree): -423.070356
Internal energy at 298.15 K (Hartree): -423.062468
Enthalpy at 298.15 K (Hartree): -423.061524
Free energy at 298.15 K (Hartree): -423.102839
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1889.4697595761
Atomization energy at 298.15 K (kcal/mol): -1901.4068632831
Atomization enthalpy at 298.15 K (kcal/mol): -1912.075771301
Atomization free energy at 298.15 K (kcal/mol): -1760.3422125741