Molecule SMILES: CC12OC3COC1C23C
Rotational constants A, B, C (GHz): 2.34388, 1.8097, 1.4883
Dipole moment mu (Debye): 2.2749
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1003.1582
Zero-point vibrational energy (Hartree): 0.158629
Internal energy at 0 K (Hartree): -422.990595
Internal energy at 298.15 K (Hartree): -422.982428
Enthalpy at 298.15 K (Hartree): -422.981483
Free energy at 298.15 K (Hartree): -423.022868
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1839.419014227
Atomization energy at 298.15 K (kcal/mol): -1851.181042923
Atomization enthalpy at 298.15 K (kcal/mol): -1861.849323432
Atomization free energy at 298.15 K (kcal/mol): -1710.1596903351