Molecule SMILES: C1C2C1C13CCCC21O3
Rotational constants A, B, C (GHz): 3.22018, 1.65893, 1.60878
Dipole moment mu (Debye): 1.9826
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 939.0659
Zero-point vibrational energy (Hartree): 0.1617
Internal energy at 0 K (Hartree): -385.840924
Internal energy at 298.15 K (Hartree): -385.834184
Enthalpy at 298.15 K (Hartree): -385.833239
Free energy at 298.15 K (Hartree): -385.871602
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1882.174967451
Atomization energy at 298.15 K (kcal/mol): -1894.8330789991
Atomization enthalpy at 298.15 K (kcal/mol): -1905.501359508
Atomization free energy at 298.15 K (kcal/mol): -1752.1707903761