Molecule SMILES: CC1C(CO)C11COC1
Rotational constants A, B, C (GHz): 1.9219, 1.43824, 1.03259
Dipole moment mu (Debye): 2.8689
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1260.2696
Zero-point vibrational energy (Hartree): 0.181398
Internal energy at 0 K (Hartree): -424.179731
Internal energy at 298.15 K (Hartree): -424.169992
Enthalpy at 298.15 K (Hartree): -424.169047
Free energy at 298.15 K (Hartree): -424.214626
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -1957.7609365371
Atomization energy at 298.15 K (kcal/mol): -1970.313626573
Atomization enthalpy at 298.15 K (kcal/mol): -1982.167899092
Atomization free energy at 298.15 K (kcal/mol): -1816.775979471