Molecule SMILES: OCC12CC3(O)C1CC23
Rotational constants A, B, C (GHz): 3.36431, 1.28561, 1.1126
Dipole moment mu (Debye): 2.3482
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1132.6221
Zero-point vibrational energy (Hartree): 0.158472
Internal energy at 0 K (Hartree): -422.94388
Internal energy at 298.15 K (Hartree): -422.935485
Enthalpy at 298.15 K (Hartree): -422.934541
Free energy at 298.15 K (Hartree): -422.976656
Heat capacity at 298.15 K (cal/mol K): 32.689
Atomization energy at 0 K (kcal/mol): -1810.104931292
Atomization energy at 298.15 K (kcal/mol): -1821.7238879361
Atomization enthalpy at 298.15 K (kcal/mol): -1832.3927959541
Atomization free energy at 298.15 K (kcal/mol): -1681.161244427