Molecule SMILES: C1C2OC34COC3C1C24
Rotational constants A, B, C (GHz): 3.46549, 1.92732, 1.52636
Dipole moment mu (Debye): 1.5461
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 871.4378
Zero-point vibrational energy (Hartree): 0.137876
Internal energy at 0 K (Hartree): -421.735145
Internal energy at 298.15 K (Hartree): -421.729057
Enthalpy at 298.15 K (Hartree): -421.728113
Free energy at 298.15 K (Hartree): -421.765254
Heat capacity at 298.15 K (cal/mol K): 25.819
Atomization energy at 0 K (kcal/mol): -1679.464460091
Atomization energy at 298.15 K (kcal/mol): -1690.75397451
Atomization enthalpy at 298.15 K (kcal/mol): -1700.236890518
Atomization free energy at 298.15 K (kcal/mol): -1562.2181684951