Molecule SMILES: C1CC2(C1)CCO2
Rotational constants A, B, C (GHz): 5.78317, 2.05565, 2.04601
Dipole moment mu (Debye): 1.5494
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 724.3638
Zero-point vibrational energy (Hartree): 0.149237
Internal energy at 0 K (Hartree): -309.693085
Internal energy at 298.15 K (Hartree): -309.686517
Enthalpy at 298.15 K (Hartree): -309.685573
Free energy at 298.15 K (Hartree): -309.723837
Heat capacity at 298.15 K (cal/mol K): 24.746
Atomization energy at 0 K (kcal/mol): -1597.100766296
Atomization energy at 298.15 K (kcal/mol): -1608.088448886
Atomization enthalpy at 298.15 K (kcal/mol): -1617.572619912
Atomization free energy at 298.15 K (kcal/mol): -1485.397261697