Molecule SMILES: C1CC1C1OCC2CC12
Rotational constants A, B, C (GHz): 3.4472, 1.27882, 1.13884
Dipole moment mu (Debye): 1.4863
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1163.3528
Zero-point vibrational energy (Hartree): 0.184573
Internal energy at 0 K (Hartree): -387.068876
Internal energy at 298.15 K (Hartree): -387.061018
Enthalpy at 298.15 K (Hartree): -387.060074
Free energy at 298.15 K (Hartree): -387.101317
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -2024.874279105
Atomization energy at 298.15 K (kcal/mol): -2038.607941079
Atomization enthalpy at 298.15 K (kcal/mol): -2050.462841107
Atomization free energy at 298.15 K (kcal/mol): -1882.605438625