Molecule SMILES: CC1OCC(=O)O1
Rotational constants A, B, C (GHz): 5.8367, 2.25619, 1.73848
Dipole moment mu (Debye): 2.9586
Isotropic polarizability alpha (Bohr^3): 50.43
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 698.5175
Zero-point vibrational energy (Hartree): 0.101746
Internal energy at 0 K (Hartree): -381.635881
Internal energy at 298.15 K (Hartree): -381.629515
Enthalpy at 298.15 K (Hartree): -381.628571
Free energy at 298.15 K (Hartree): -381.666299
Heat capacity at 298.15 K (cal/mol K): 22.667
Atomization energy at 0 K (kcal/mol): -1288.538275762
Atomization energy at 298.15 K (kcal/mol): -1296.097249176
Atomization enthalpy at 298.15 K (kcal/mol): -1303.209436182
Atomization free energy at 298.15 K (kcal/mol): -1202.855059357