Molecule SMILES: OC1C2CC(O)CC12O
Rotational constants A, B, C (GHz): 2.37147, 1.55865, 1.33847
Dipole moment mu (Debye): 2.2682
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1042.9695
Zero-point vibrational energy (Hartree): 0.159631
Internal energy at 0 K (Hartree): -460.150803
Internal energy at 298.15 K (Hartree): -460.142468
Enthalpy at 298.15 K (Hartree): -460.141524
Free energy at 298.15 K (Hartree): -460.183088
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1803.2751233361
Atomization energy at 298.15 K (kcal/mol): -1814.931103011
Atomization enthalpy at 298.15 K (kcal/mol): -1825.600011029
Atomization free energy at 298.15 K (kcal/mol): -1673.7673058801