Molecule SMILES: C1CC1C12CC1C1OC21
Rotational constants A, B, C (GHz): 3.48961, 1.28588, 1.16538
Dipole moment mu (Debye): 1.9295
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1120.5714
Zero-point vibrational energy (Hartree): 0.159005
Internal energy at 0 K (Hartree): -385.791348
Internal energy at 298.15 K (Hartree): -385.783754
Enthalpy at 298.15 K (Hartree): -385.78281
Free energy at 298.15 K (Hartree): -385.823592
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1851.0655812671
Atomization energy at 298.15 K (kcal/mol): -1863.1878001291
Atomization enthalpy at 298.15 K (kcal/mol): -1873.856708147
Atomization free energy at 298.15 K (kcal/mol): -1722.0440832861