Molecule SMILES: CC1CC2(CCOC2)O1
Rotational constants A, B, C (GHz): 3.95329, 1.06306, 1.01734
Dipole moment mu (Debye): 2.3873
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1276.9889
Zero-point vibrational energy (Hartree): 0.18277
Internal energy at 0 K (Hartree): -424.223012
Internal energy at 298.15 K (Hartree): -424.214314
Enthalpy at 298.15 K (Hartree): -424.21337
Free energy at 298.15 K (Hartree): -424.257195
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1984.9201535661
Atomization energy at 298.15 K (kcal/mol): -1998.1260804711
Atomization enthalpy at 298.15 K (kcal/mol): -2009.980980499
Atomization free energy at 298.15 K (kcal/mol): -1843.4884100921