Molecule SMILES: C1OC1C1CC2(CC2)C1
Rotational constants A, B, C (GHz): 5.38189, 0.80492, 0.77062
Dipole moment mu (Debye): 1.7487
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1534.0168
Zero-point vibrational energy (Hartree): 0.182354
Internal energy at 0 K (Hartree): -387.040426
Internal energy at 298.15 K (Hartree): -387.031834
Enthalpy at 298.15 K (Hartree): -387.03089
Free energy at 298.15 K (Hartree): -387.074358
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -2007.0216480551
Atomization energy at 298.15 K (kcal/mol): -2020.2947184231
Atomization enthalpy at 298.15 K (kcal/mol): -2032.149618451
Atomization free energy at 298.15 K (kcal/mol): -1865.688423494