Molecule SMILES: COC1CCC(O)C1C
Rotational constants A, B, C (GHz): 3.11626, 1.07956, 0.91405
Dipole moment mu (Debye): 2.3449
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1369.5642
Zero-point vibrational energy (Hartree): 0.205259
Internal energy at 0 K (Hartree): -425.428552
Internal energy at 298.15 K (Hartree): -425.418394
Enthalpy at 298.15 K (Hartree): -425.417449
Free energy at 298.15 K (Hartree): -425.463584
Heat capacity at 298.15 K (cal/mol K): 37.546
Atomization energy at 0 K (kcal/mol): -2113.5557335121
Atomization energy at 298.15 K (kcal/mol): -2127.622602765
Atomization enthalpy at 298.15 K (kcal/mol): -2140.662867294
Atomization free energy at 298.15 K (kcal/mol): -1959.2857834071