Molecule SMILES: C1CC2(OC12)C1COC1
Rotational constants A, B, C (GHz): 3.84265, 1.09563, 1.03233
Dipole moment mu (Debye): 1.7956
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1215.7387
Zero-point vibrational energy (Hartree): 0.159337
Internal energy at 0 K (Hartree): -422.961865
Internal energy at 298.15 K (Hartree): -422.953787
Enthalpy at 298.15 K (Hartree): -422.952843
Free energy at 298.15 K (Hartree): -422.995729
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1821.3906806571
Atomization energy at 298.15 K (kcal/mol): -1833.208557654
Atomization enthalpy at 298.15 K (kcal/mol): -1843.877465672
Atomization free energy at 298.15 K (kcal/mol): -1693.129723584