Molecule SMILES: O=CC12CCC1OCC2
Rotational constants A, B, C (GHz): 2.42989, 1.60382, 1.26639
Dipole moment mu (Debye): 2.767
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1059.4393
Zero-point vibrational energy (Hartree): 0.160047
Internal energy at 0 K (Hartree): -423.033365
Internal energy at 298.15 K (Hartree): -423.025387
Enthalpy at 298.15 K (Hartree): -423.024442
Free energy at 298.15 K (Hartree): -423.06642
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1866.2575741571
Atomization energy at 298.15 K (kcal/mol): -1878.1382020541
Atomization enthalpy at 298.15 K (kcal/mol): -1888.806482563
Atomization free energy at 298.15 K (kcal/mol): -1737.4889623031