Molecule SMILES: C1CC1C1CC2(CC2)O1
Rotational constants A, B, C (GHz): 5.13239, 0.86909, 0.82992
Dipole moment mu (Debye): 1.5368
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1473.3624
Zero-point vibrational energy (Hartree): 0.182162
Internal energy at 0 K (Hartree): -387.04469
Internal energy at 298.15 K (Hartree): -387.036098
Enthalpy at 298.15 K (Hartree): -387.035154
Free energy at 298.15 K (Hartree): -387.078615
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -2009.6973464311
Atomization energy at 298.15 K (kcal/mol): -2022.9704167991
Atomization enthalpy at 298.15 K (kcal/mol): -2034.825316827
Atomization free energy at 298.15 K (kcal/mol): -1868.3597293071