Molecule SMILES: C1C2CC1C1OCC2O1
Rotational constants A, B, C (GHz): 2.93196, 1.93085, 1.90613
Dipole moment mu (Debye): 1.5948
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 853.2546
Zero-point vibrational energy (Hartree): 0.164319
Internal energy at 0 K (Hartree): -423.004275
Internal energy at 298.15 K (Hartree): -422.998408
Enthalpy at 298.15 K (Hartree): -422.997464
Free energy at 298.15 K (Hartree): -423.034102
Heat capacity at 298.15 K (cal/mol K): 26.171
Atomization energy at 0 K (kcal/mol): -1848.0033373471
Atomization energy at 298.15 K (kcal/mol): -1861.208636743
Atomization enthalpy at 298.15 K (kcal/mol): -1871.877544761
Atomization free energy at 298.15 K (kcal/mol): -1717.2091264411