Molecule SMILES: C1CCC2(C1)CCO2
Rotational constants A, B, C (GHz): 4.17888, 1.61593, 1.51251
Dipole moment mu (Debye): 1.5243
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 942.3588
Zero-point vibrational energy (Hartree): 0.178888
Internal energy at 0 K (Hartree): -349.008301
Internal energy at 298.15 K (Hartree): -349.000703
Enthalpy at 298.15 K (Hartree): -348.999758
Free energy at 298.15 K (Hartree): -349.041033
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1890.7109723781
Atomization energy at 298.15 K (kcal/mol): -1903.7186064391
Atomization enthalpy at 298.15 K (kcal/mol): -1914.980510462
Atomization free energy at 298.15 K (kcal/mol): -1757.7518554221