Molecule SMILES: C1C2COCC3CCC123
Rotational constants A, B, C (GHz): 2.37653, 1.92206, 1.32966
Dipole moment mu (Debye): 1.1454
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1033.0946
Zero-point vibrational energy (Hartree): 0.185504
Internal energy at 0 K (Hartree): -387.070318
Internal energy at 298.15 K (Hartree): -387.06294
Enthalpy at 298.15 K (Hartree): -387.061995
Free energy at 298.15 K (Hartree): -387.101812
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -2025.779147083
Atomization energy at 298.15 K (kcal/mol): -2039.8140133771
Atomization enthalpy at 298.15 K (kcal/mol): -2051.668285896
Atomization free energy at 298.15 K (kcal/mol): -1882.91605558