Molecule SMILES: C1C2C3C4C5OC5C13C24
Rotational constants A, B, C (GHz): 3.96514, 1.86603, 1.62448
Dipole moment mu (Debye): 1.823
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 845.3559
Zero-point vibrational energy (Hartree): 0.138246
Internal energy at 0 K (Hartree): -384.566781
Internal energy at 298.15 K (Hartree): -384.561152
Enthalpy at 298.15 K (Hartree): -384.560208
Free energy at 298.15 K (Hartree): -384.596362
Heat capacity at 298.15 K (cal/mol K): 24.976
Atomization energy at 0 K (kcal/mol): -1710.490387578
Atomization energy at 298.15 K (kcal/mol): -1722.0685561371
Atomization enthalpy at 298.15 K (kcal/mol): -1731.551472145
Atomization free energy at 298.15 K (kcal/mol): -1593.1687949021