Molecule SMILES: CC1(O)C2CCCC12
Rotational constants A, B, C (GHz): 3.50233, 1.64558, 1.63152
Dipole moment mu (Debye): 1.3841
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 927.0893
Zero-point vibrational energy (Hartree): 0.177699
Internal energy at 0 K (Hartree): -349.00592
Internal energy at 298.15 K (Hartree): -348.997839
Enthalpy at 298.15 K (Hartree): -348.996895
Free energy at 298.15 K (Hartree): -349.037867
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1889.216873449
Atomization energy at 298.15 K (kcal/mol): -1901.921420663
Atomization enthalpy at 298.15 K (kcal/mol): -1913.183952195
Atomization free energy at 298.15 K (kcal/mol): -1755.765161928