Molecule SMILES: OC12CC3C1CC23O
Rotational constants A, B, C (GHz): 2.80935, 2.24823, 2.19886
Dipole moment mu (Debye): 0.9309
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 755.6654
Zero-point vibrational energy (Hartree): 0.130008
Internal energy at 0 K (Hartree): -383.663401
Internal energy at 298.15 K (Hartree): -383.656408
Enthalpy at 298.15 K (Hartree): -383.655464
Free energy at 298.15 K (Hartree): -383.693981
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1538.2925053431
Atomization energy at 298.15 K (kcal/mol): -1548.1249438641
Atomization enthalpy at 298.15 K (kcal/mol): -1557.015491376
Atomization free energy at 298.15 K (kcal/mol): -1430.4688888911