Molecule SMILES: OC1CCC(=O)OC1
Rotational constants A, B, C (GHz): 4.6293, 1.47849, 1.1743
Dipole moment mu (Debye): 3.827
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 974.7775
Zero-point vibrational energy (Hartree): 0.13133
Internal energy at 0 K (Hartree): -420.91601
Internal energy at 298.15 K (Hartree): -420.908518
Enthalpy at 298.15 K (Hartree): -420.907574
Free energy at 298.15 K (Hartree): -420.947987
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1560.1310735611
Atomization energy at 298.15 K (kcal/mol): -1569.6497575821
Atomization enthalpy at 298.15 K (kcal/mol): -1578.540305094
Atomization free energy at 298.15 K (kcal/mol): -1452.9280635101