Molecule SMILES: CC12OC3C(CC13)C2O
Rotational constants A, B, C (GHz): 2.25835, 2.17897, 1.55184
Dipole moment mu (Debye): 1.7313
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 935.2878
Zero-point vibrational energy (Hartree): 0.160011
Internal energy at 0 K (Hartree): -422.986516
Internal energy at 298.15 K (Hartree): -422.978998
Enthalpy at 298.15 K (Hartree): -422.978054
Free energy at 298.15 K (Hartree): -423.017876
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1836.8594050161
Atomization energy at 298.15 K (kcal/mol): -1849.0286870531
Atomization enthalpy at 298.15 K (kcal/mol): -1859.697595071
Atomization free energy at 298.15 K (kcal/mol): -1707.0271654071