Molecule SMILES: C1C2OCCC3CC12C3
Rotational constants A, B, C (GHz): 2.29753, 2.16513, 1.42835
Dipole moment mu (Debye): 1.4494
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 983.8743
Zero-point vibrational energy (Hartree): 0.185489
Internal energy at 0 K (Hartree): -387.043361
Internal energy at 298.15 K (Hartree): -387.036192
Enthalpy at 298.15 K (Hartree): -387.035248
Free energy at 298.15 K (Hartree): -387.074371
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -2008.8633869701
Atomization energy at 298.15 K (kcal/mol): -2023.0294026451
Atomization enthalpy at 298.15 K (kcal/mol): -2034.884302673
Atomization free energy at 298.15 K (kcal/mol): -1865.696581111