Molecule SMILES: CC1OCC1(O)CC=O
Rotational constants A, B, C (GHz): 3.21348, 1.11873, 1.03405
Dipole moment mu (Debye): 2.6416
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1226.6923
Zero-point vibrational energy (Hartree): 0.15636
Internal energy at 0 K (Hartree): -460.156797
Internal energy at 298.15 K (Hartree): -460.147365
Enthalpy at 298.15 K (Hartree): -460.146421
Free energy at 298.15 K (Hartree): -460.191567
Heat capacity at 298.15 K (cal/mol K): 34.305
Atomization energy at 0 K (kcal/mol): -1807.0364122821
Atomization energy at 298.15 K (kcal/mol): -1818.0040145841
Atomization enthalpy at 298.15 K (kcal/mol): -1828.672922602
Atomization free energy at 298.15 K (kcal/mol): -1679.087954691