Molecule SMILES: C1C2C3OC4C=CC13C24
Rotational constants A, B, C (GHz): 3.29112, 2.21892, 1.78472
Dipole moment mu (Debye): 1.3023
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 805.9731
Zero-point vibrational energy (Hartree): 0.139346
Internal energy at 0 K (Hartree): -384.62277
Internal energy at 298.15 K (Hartree): -384.617227
Enthalpy at 298.15 K (Hartree): -384.616283
Free energy at 298.15 K (Hartree): -384.652196
Heat capacity at 298.15 K (cal/mol K): 24.954
Atomization energy at 0 K (kcal/mol): -1745.6239889791
Atomization energy at 298.15 K (kcal/mol): -1757.256123312
Atomization enthalpy at 298.15 K (kcal/mol): -1766.73903932
Atomization free energy at 298.15 K (kcal/mol): -1628.205132408