Molecule SMILES: C1CC2(CC3CC2C3)O1
Rotational constants A, B, C (GHz): 3.55682, 1.39146, 1.34071
Dipole moment mu (Debye): 1.5088
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1061.657
Zero-point vibrational energy (Hartree): 0.18531
Internal energy at 0 K (Hartree): -387.067191
Internal energy at 298.15 K (Hartree): -387.05989
Enthalpy at 298.15 K (Hartree): -387.058946
Free energy at 298.15 K (Hartree): -387.099029
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -2023.81692644
Atomization energy at 298.15 K (kcal/mol): -2037.9001109271
Atomization enthalpy at 298.15 K (kcal/mol): -2049.755010955
Atomization free energy at 298.15 K (kcal/mol): -1881.169698033