Molecule SMILES: OC1C2CC2C2(O)CC12
Rotational constants A, B, C (GHz): 2.69162, 1.63391, 1.28012
Dipole moment mu (Debye): 1.6445
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1028.4366
Zero-point vibrational energy (Hartree): 0.159639
Internal energy at 0 K (Hartree): -422.992308
Internal energy at 298.15 K (Hartree): -422.984324
Enthalpy at 298.15 K (Hartree): -422.98338
Free energy at 298.15 K (Hartree): -423.02422
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1840.4939371441
Atomization energy at 298.15 K (kcal/mol): -1852.3707999871
Atomization enthalpy at 298.15 K (kcal/mol): -1863.039708005
Atomization free energy at 298.15 K (kcal/mol): -1711.0080825031