Molecule SMILES: CC1C(C)(O)C11COC1
Rotational constants A, B, C (GHz): 2.18431, 1.41376, 1.17695
Dipole moment mu (Debye): 3.1277
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1187.9645
Zero-point vibrational energy (Hartree): 0.180139
Internal energy at 0 K (Hartree): -424.189808
Internal energy at 298.15 K (Hartree): -424.17996
Enthalpy at 298.15 K (Hartree): -424.179015
Free energy at 298.15 K (Hartree): -424.224074
Heat capacity at 298.15 K (cal/mol K): 36.562
Atomization energy at 0 K (kcal/mol): -1964.0843447301
Atomization energy at 298.15 K (kcal/mol): -1976.568636285
Atomization enthalpy at 298.15 K (kcal/mol): -1988.422908804
Atomization free energy at 298.15 K (kcal/mol): -1822.704684503