Molecule SMILES: CC12CCC(C1)C1OC21
Rotational constants A, B, C (GHz): 2.29768, 2.11005, 1.48993
Dipole moment mu (Debye): 1.8697
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 978.4569
Zero-point vibrational energy (Hartree): 0.185316
Internal energy at 0 K (Hartree): -387.095722
Internal energy at 298.15 K (Hartree): -387.088468
Enthalpy at 298.15 K (Hartree): -387.087524
Free energy at 298.15 K (Hartree): -387.126749
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -2041.7203857191
Atomization energy at 298.15 K (kcal/mol): -2055.8330631291
Atomization enthalpy at 298.15 K (kcal/mol): -2067.687963157
Atomization free energy at 298.15 K (kcal/mol): -1898.5642475131