Molecule SMILES: CCC12OC(C1C)C2O
Rotational constants A, B, C (GHz): 1.96537, 1.575, 1.16482
Dipole moment mu (Debye): 1.4853
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1195.6743
Zero-point vibrational energy (Hartree): 0.180366
Internal energy at 0 K (Hartree): -424.168153
Internal energy at 298.15 K (Hartree): -424.158607
Enthalpy at 298.15 K (Hartree): -424.157663
Free energy at 298.15 K (Hartree): -424.20219
Heat capacity at 298.15 K (cal/mol K): 36.142
Atomization energy at 0 K (kcal/mol): -1950.4956373351
Atomization energy at 298.15 K (kcal/mol): -1963.1694366081
Atomization enthalpy at 298.15 K (kcal/mol): -1975.024336636
Atomization free energy at 298.15 K (kcal/mol): -1808.972277547