Molecule SMILES: OC1C2CCCCC12
Rotational constants A, B, C (GHz): 2.87417, 2.02503, 1.75482
Dipole moment mu (Debye): 1.2835
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 877.557
Zero-point vibrational energy (Hartree): 0.179971
Internal energy at 0 K (Hartree): -349.00452
Internal energy at 298.15 K (Hartree): -348.997125
Enthalpy at 298.15 K (Hartree): -348.996181
Free energy at 298.15 K (Hartree): -349.035737
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1888.3383608491
Atomization energy at 298.15 K (kcal/mol): -1901.473379237
Atomization enthalpy at 298.15 K (kcal/mol): -1912.735910769
Atomization free energy at 298.15 K (kcal/mol): -1754.428567758