Molecule SMILES: CCC1CC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.69624, 1.13707, 0.96857
Dipole moment mu (Debye): 1.4121
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1358.028
Zero-point vibrational energy (Hartree): 0.205168
Internal energy at 0 K (Hartree): -388.270196
Internal energy at 298.15 K (Hartree): -388.260544
Enthalpy at 298.15 K (Hartree): -388.2596
Free energy at 298.15 K (Hartree): -388.304606
Heat capacity at 298.15 K (cal/mol K): 37.095
Atomization energy at 0 K (kcal/mol): -2150.8617710711
Atomization energy at 298.15 K (kcal/mol): -2165.2467873871
Atomization enthalpy at 298.15 K (kcal/mol): -2178.287679425
Atomization free energy at 298.15 K (kcal/mol): -1996.4575340401