Molecule SMILES: CC1COC1COC=O
Rotational constants A, B, C (GHz): 3.69623, 0.88557, 0.7786
Dipole moment mu (Debye): 5.7985
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1473.4927
Zero-point vibrational energy (Hartree): 0.157769
Internal energy at 0 K (Hartree): -460.163372
Internal energy at 298.15 K (Hartree): -460.153913
Enthalpy at 298.15 K (Hartree): -460.152969
Free energy at 298.15 K (Hartree): -460.199038
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -1811.1622839571
Atomization energy at 298.15 K (kcal/mol): -1822.1129435161
Atomization enthalpy at 298.15 K (kcal/mol): -1832.781851534
Atomization free energy at 298.15 K (kcal/mol): -1683.7760744301