Molecule SMILES: C1C2C1C13CCC21CO3
Rotational constants A, B, C (GHz): 2.68636, 2.01435, 1.70867
Dipole moment mu (Debye): 1.7219
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 895.9766
Zero-point vibrational energy (Hartree): 0.16077
Internal energy at 0 K (Hartree): -385.791082
Internal energy at 298.15 K (Hartree): -385.784316
Enthalpy at 298.15 K (Hartree): -385.783372
Free energy at 298.15 K (Hartree): -385.821651
Heat capacity at 298.15 K (cal/mol K): 28.858
Atomization energy at 0 K (kcal/mol): -1850.8986638731
Atomization energy at 298.15 K (kcal/mol): -1863.5404601871
Atomization enthalpy at 298.15 K (kcal/mol): -1874.209368205
Atomization free energy at 298.15 K (kcal/mol): -1720.826088317