Molecule SMILES: CC1COC(C1)OC=O
Rotational constants A, B, C (GHz): 3.97801, 0.88065, 0.83535
Dipole moment mu (Debye): 4.3314
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1437.0253
Zero-point vibrational energy (Hartree): 0.158807
Internal energy at 0 K (Hartree): -460.203875
Internal energy at 298.15 K (Hartree): -460.194804
Enthalpy at 298.15 K (Hartree): -460.193859
Free energy at 298.15 K (Hartree): -460.238724
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1836.5782809841
Atomization energy at 298.15 K (kcal/mol): -1847.7724140351
Atomization enthalpy at 298.15 K (kcal/mol): -1858.440694544
Atomization free energy at 298.15 K (kcal/mol): -1708.679396604