Molecule SMILES: CC1C2OC3C2C13C
Rotational constants A, B, C (GHz): 2.83031, 2.55803, 1.75598
Dipole moment mu (Debye): 1.8037
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 823.3964
Zero-point vibrational energy (Hartree): 0.153257
Internal energy at 0 K (Hartree): -347.74393
Internal energy at 298.15 K (Hartree): -347.736608
Enthalpy at 298.15 K (Hartree): -347.735664
Free energy at 298.15 K (Hartree): -347.774975
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1725.158410453
Atomization energy at 298.15 K (kcal/mol): -1736.56213151
Atomization enthalpy at 298.15 K (kcal/mol): -1746.638671032
Atomization free energy at 298.15 K (kcal/mol): -1604.511647586