Molecule SMILES: CC1CC2C3OC2C3C1
Rotational constants A, B, C (GHz): 4.01072, 1.26747, 1.11541
Dipole moment mu (Debye): 2.2203
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1154.0885
Zero-point vibrational energy (Hartree): 0.18462
Internal energy at 0 K (Hartree): -387.043036
Internal energy at 298.15 K (Hartree): -387.035587
Enthalpy at 298.15 K (Hartree): -387.034643
Free energy at 298.15 K (Hartree): -387.074592
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -2008.659446545
Atomization energy at 298.15 K (kcal/mol): -2022.6497597001
Atomization enthalpy at 298.15 K (kcal/mol): -2034.504659728
Atomization free energy at 298.15 K (kcal/mol): -1865.8352606001