Molecule SMILES: O=C1COCC2CC12
Rotational constants A, B, C (GHz): 3.05757, 2.33581, 1.5102
Dipole moment mu (Debye): 3.3447
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 831.2502
Zero-point vibrational energy (Hartree): 0.132049
Internal energy at 0 K (Hartree): -383.742942
Internal energy at 298.15 K (Hartree): -383.736231
Enthalpy at 298.15 K (Hartree): -383.735287
Free energy at 298.15 K (Hartree): -383.773957
Heat capacity at 298.15 K (cal/mol K): 25.809
Atomization energy at 0 K (kcal/mol): -1588.2051987121
Atomization energy at 298.15 K (kcal/mol): -1598.214594771
Atomization enthalpy at 298.15 K (kcal/mol): -1607.105142283
Atomization free energy at 298.15 K (kcal/mol): -1480.654548675