Molecule SMILES: CC12COC1CCCO2
Rotational constants A, B, C (GHz): 2.27951, 1.77674, 1.35572
Dipole moment mu (Debye): 1.7945
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1058.4087
Zero-point vibrational energy (Hartree): 0.183632
Internal energy at 0 K (Hartree): -424.222351
Internal energy at 298.15 K (Hartree): -424.214128
Enthalpy at 298.15 K (Hartree): -424.213184
Free energy at 298.15 K (Hartree): -424.254791
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1984.5053701171
Atomization energy at 298.15 K (kcal/mol): -1998.0093637971
Atomization enthalpy at 298.15 K (kcal/mol): -2009.864263825
Atomization free energy at 298.15 K (kcal/mol): -1841.979878456