Molecule SMILES: CC1OC(=O)C11CCO1
Rotational constants A, B, C (GHz): 2.20035, 1.72263, 1.18011
Dipole moment mu (Debye): 4.5535
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1077.6536
Zero-point vibrational energy (Hartree): 0.135249
Internal energy at 0 K (Hartree): -458.971394
Internal energy at 298.15 K (Hartree): -458.963071
Enthalpy at 298.15 K (Hartree): -458.962127
Free energy at 298.15 K (Hartree): -459.004748
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1691.0369810691
Atomization energy at 298.15 K (kcal/mol): -1700.923385364
Atomization enthalpy at 298.15 K (kcal/mol): -1710.406301372
Atomization free energy at 298.15 K (kcal/mol): -1575.570932506