Molecule SMILES: CC12CC1(O)CC1OC21
Rotational constants A, B, C (GHz): 2.42839, 1.81089, 1.39805
Dipole moment mu (Debye): 2.8379
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 997.559
Zero-point vibrational energy (Hartree): 0.158882
Internal energy at 0 K (Hartree): -423.006712
Internal energy at 298.15 K (Hartree): -422.998583
Enthalpy at 298.15 K (Hartree): -422.997639
Free energy at 298.15 K (Hartree): -423.038723
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1849.5325767801
Atomization energy at 298.15 K (kcal/mol): -1861.318450818
Atomization enthalpy at 298.15 K (kcal/mol): -1871.987358836
Atomization free energy at 298.15 K (kcal/mol): -1720.10884553