Molecule SMILES: CC1C2OC3C2C13O
Rotational constants A, B, C (GHz): 2.86036, 2.61844, 1.78468
Dipole moment mu (Debye): 0.7939
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 777.379
Zero-point vibrational energy (Hartree): 0.129645
Internal energy at 0 K (Hartree): -383.66465
Internal energy at 298.15 K (Hartree): -383.657654
Enthalpy at 298.15 K (Hartree): -383.65671
Free energy at 298.15 K (Hartree): -383.695365
Heat capacity at 298.15 K (cal/mol K): 27.556
Atomization energy at 0 K (kcal/mol): -1539.0762640841
Atomization energy at 298.15 K (kcal/mol): -1548.906820078
Atomization enthalpy at 298.15 K (kcal/mol): -1557.79736759
Atomization free energy at 298.15 K (kcal/mol): -1431.337361347