Molecule SMILES: C1C2C3C4COC(C13)C24
Rotational constants A, B, C (GHz): 3.58035, 1.90662, 1.66528
Dipole moment mu (Debye): 1.6267
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0965
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 868.6805
Zero-point vibrational energy (Hartree): 0.164014
Internal energy at 0 K (Hartree): -385.864346
Internal energy at 298.15 K (Hartree): -385.858554
Enthalpy at 298.15 K (Hartree): -385.857609
Free energy at 298.15 K (Hartree): -385.894158
Heat capacity at 298.15 K (cal/mol K): 25.598
Atomization energy at 0 K (kcal/mol): -1896.8724832491
Atomization energy at 298.15 K (kcal/mol): -1910.1254733291
Atomization enthalpy at 298.15 K (kcal/mol): -1920.793753838
Atomization free energy at 298.15 K (kcal/mol): -1766.3248833801