Molecule SMILES: CCC12CC(O1)C1CC21
Rotational constants A, B, C (GHz): 3.34003, 1.42041, 1.25011
Dipole moment mu (Debye): 1.5681
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1102.3417
Zero-point vibrational energy (Hartree): 0.183602
Internal energy at 0 K (Hartree): -387.054503
Internal energy at 298.15 K (Hartree): -387.046677
Enthalpy at 298.15 K (Hartree): -387.045733
Free energy at 298.15 K (Hartree): -387.086679
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -2015.8550922481
Atomization energy at 298.15 K (kcal/mol): -2029.6088345101
Atomization enthalpy at 298.15 K (kcal/mol): -2041.463734538
Atomization free energy at 298.15 K (kcal/mol): -1873.4199618831