Molecule SMILES: OC1CC(CC2CC2)C1
Rotational constants A, B, C (GHz): 5.20971, 0.66394, 0.649
Dipole moment mu (Debye): 1.3208
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1806.1487
Zero-point vibrational energy (Hartree): 0.205609
Internal energy at 0 K (Hartree): -388.265944
Internal energy at 298.15 K (Hartree): -388.256411
Enthalpy at 298.15 K (Hartree): -388.255466
Free energy at 298.15 K (Hartree): -388.301169
Heat capacity at 298.15 K (cal/mol K): 36.131
Atomization energy at 0 K (kcal/mol): -2148.193602803
Atomization energy at 298.15 K (kcal/mol): -2162.6532926901
Atomization enthalpy at 298.15 K (kcal/mol): -2175.693557219
Atomization free energy at 298.15 K (kcal/mol): -1994.300785607