Molecule SMILES: OC12C3CC3C1OC2=O
Rotational constants A, B, C (GHz): 2.5838, 1.82535, 1.48918
Dipole moment mu (Debye): 3.2287
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 910.3243
Zero-point vibrational energy (Hartree): 0.112408
Internal energy at 0 K (Hartree): -457.734529
Internal energy at 298.15 K (Hartree): -457.727369
Enthalpy at 298.15 K (Hartree): -457.726425
Free energy at 298.15 K (Hartree): -457.765944
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1542.7446816981
Atomization energy at 298.15 K (kcal/mol): -1551.5837734721
Atomization enthalpy at 298.15 K (kcal/mol): -1559.8806974701
Atomization free energy at 298.15 K (kcal/mol): -1439.4328549561