Molecule SMILES: COC1C2(C)CC1(C)O2
Rotational constants A, B, C (GHz): 2.07979, 1.603, 1.0855
Dipole moment mu (Debye): 1.609
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1216.2769
Zero-point vibrational energy (Hartree): 0.179318
Internal energy at 0 K (Hartree): -424.167285
Internal energy at 298.15 K (Hartree): -424.15752
Enthalpy at 298.15 K (Hartree): -424.156576
Free energy at 298.15 K (Hartree): -424.201527
Heat capacity at 298.15 K (cal/mol K): 36.363
Atomization energy at 0 K (kcal/mol): -1949.9509595231
Atomization energy at 298.15 K (kcal/mol): -1962.4873343251
Atomization enthalpy at 298.15 K (kcal/mol): -1974.342234353
Atomization free energy at 298.15 K (kcal/mol): -1808.55623908