Molecule SMILES: CCOC1(CC1)C(C)O
Rotational constants A, B, C (GHz): 2.41138, 1.10489, 0.90754
Dipole moment mu (Debye): 0.5348
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1426.4725
Zero-point vibrational energy (Hartree): 0.202626
Internal energy at 0 K (Hartree): -425.407512
Internal energy at 298.15 K (Hartree): -425.396709
Enthalpy at 298.15 K (Hartree): -425.395764
Free energy at 298.15 K (Hartree): -425.443596
Heat capacity at 298.15 K (cal/mol K): 39.874
Atomization energy at 0 K (kcal/mol): -2100.3529441521
Atomization energy at 298.15 K (kcal/mol): -2114.0150701
Atomization enthalpy at 298.15 K (kcal/mol): -2127.055334629
Atomization free energy at 298.15 K (kcal/mol): -1946.743133515