Molecule SMILES: CC(O)C1CC11COC1
Rotational constants A, B, C (GHz): 3.16091, 1.04652, 0.90261
Dipole moment mu (Debye): 2.9064
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1363.4809
Zero-point vibrational energy (Hartree): 0.180954
Internal energy at 0 K (Hartree): -424.185096
Internal energy at 298.15 K (Hartree): -424.175504
Enthalpy at 298.15 K (Hartree): -424.17456
Free energy at 298.15 K (Hartree): -424.21983
Heat capacity at 298.15 K (cal/mol K): 35.466
Atomization energy at 0 K (kcal/mol): -1961.1275223221
Atomization energy at 298.15 K (kcal/mol): -1973.7724561811
Atomization enthalpy at 298.15 K (kcal/mol): -1985.627356209
Atomization free energy at 298.15 K (kcal/mol): -1820.0415363071