Molecule SMILES: C1C2C3C4CCC13C24
Rotational constants A, B, C (GHz): 4.38031, 2.45982, 2.00578
Dipole moment mu (Debye): 0.2052
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.1014
HOMO-LUMO gap (Hartree): 0.3658
Electronic spatial extent r2 (Bohr^2): 733.4262
Zero-point vibrational energy (Hartree): 0.15707
Internal energy at 0 K (Hartree): -310.590237
Internal energy at 298.15 K (Hartree): -310.584697
Enthalpy at 298.15 K (Hartree): -310.583753
Free energy at 298.15 K (Hartree): -310.619396
Heat capacity at 298.15 K (cal/mol K): 24.125
Atomization energy at 0 K (kcal/mol): -1765.390522479
Atomization energy at 298.15 K (kcal/mol): -1777.9130920831
Atomization enthalpy at 298.15 K (kcal/mol): -1787.989631605
Atomization free energy at 298.15 K (kcal/mol): -1643.81630131