Molecule SMILES: COC1(C=O)C2CCC12
Rotational constants A, B, C (GHz): 2.84642, 1.41922, 1.14187
Dipole moment mu (Debye): 3.0845
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1122.9037
Zero-point vibrational energy (Hartree): 0.157958
Internal energy at 0 K (Hartree): -422.993119
Internal energy at 298.15 K (Hartree): -422.984387
Enthalpy at 298.15 K (Hartree): -422.983443
Free energy at 298.15 K (Hartree): -423.026357
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1841.002846943
Atomization energy at 298.15 K (kcal/mol): -1852.410333054
Atomization enthalpy at 298.15 K (kcal/mol): -1863.079241072
Atomization free energy at 298.15 K (kcal/mol): -1712.349069236