Molecule SMILES: C1C2C3C4CCC(C13)C24
Rotational constants A, B, C (GHz): 3.44134, 1.85741, 1.61667
Dipole moment mu (Debye): 0.1066
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3517
Electronic spatial extent r2 (Bohr^2): 919.7175
Zero-point vibrational energy (Hartree): 0.187953
Internal energy at 0 K (Hartree): -349.943245
Internal energy at 298.15 K (Hartree): -349.937179
Enthalpy at 298.15 K (Hartree): -349.936235
Free energy at 298.15 K (Hartree): -349.973274
Heat capacity at 298.15 K (cal/mol K): 27.148
Atomization energy at 0 K (kcal/mol): -2082.715548689
Atomization energy at 298.15 K (kcal/mol): -2097.5743343001
Atomization enthalpy at 298.15 K (kcal/mol): -2109.429234328
Atomization free energy at 298.15 K (kcal/mol): -1939.1891801731