Molecule SMILES: CC12C3COC1COC23
Rotational constants A, B, C (GHz): 2.27354, 1.96422, 1.70536
Dipole moment mu (Debye): 1.8867
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 935.0336
Zero-point vibrational energy (Hartree): 0.161243
Internal energy at 0 K (Hartree): -423.01997
Internal energy at 298.15 K (Hartree): -423.012624
Enthalpy at 298.15 K (Hartree): -423.01168
Free energy at 298.15 K (Hartree): -423.051459
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1857.8520911021
Atomization energy at 298.15 K (kcal/mol): -1870.1293046871
Atomization enthalpy at 298.15 K (kcal/mol): -1880.7982127051
Atomization free energy at 298.15 K (kcal/mol): -1728.1008001541