Molecule SMILES: CCC12CC1CCO2
Rotational constants A, B, C (GHz): 3.99789, 1.61933, 1.3904
Dipole moment mu (Debye): 1.226
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 985.5699
Zero-point vibrational energy (Hartree): 0.177935
Internal energy at 0 K (Hartree): -349.003626
Internal energy at 298.15 K (Hartree): -348.99578
Enthalpy at 298.15 K (Hartree): -348.994836
Free energy at 298.15 K (Hartree): -349.035615
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1887.777367803
Atomization energy at 298.15 K (kcal/mol): -1900.6293796321
Atomization enthalpy at 298.15 K (kcal/mol): -1911.891911164
Atomization free energy at 298.15 K (kcal/mol): -1754.3520116601