Molecule SMILES: C1C2OC3C4CCC13C24
Rotational constants A, B, C (GHz): 3.40324, 1.95348, 1.64404
Dipole moment mu (Debye): 1.6549
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 876.5269
Zero-point vibrational energy (Hartree): 0.163397
Internal energy at 0 K (Hartree): -385.845041
Internal energy at 298.15 K (Hartree): -385.839126
Enthalpy at 298.15 K (Hartree): -385.838181
Free energy at 298.15 K (Hartree): -385.874868
Heat capacity at 298.15 K (cal/mol K): 26.333
Atomization energy at 0 K (kcal/mol): -1884.758422004
Atomization energy at 298.15 K (kcal/mol): -1897.934228477
Atomization enthalpy at 298.15 K (kcal/mol): -1908.602508986
Atomization free energy at 298.15 K (kcal/mol): -1754.22023477