Molecule SMILES: OC1CC2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.05595, 1.86192, 1.43203
Dipole moment mu (Debye): 1.3508
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 944.7448
Zero-point vibrational energy (Hartree): 0.16131
Internal energy at 0 K (Hartree): -385.804118
Internal energy at 298.15 K (Hartree): -385.797341
Enthalpy at 298.15 K (Hartree): -385.796397
Free energy at 298.15 K (Hartree): -385.834932
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1859.0788711971
Atomization energy at 298.15 K (kcal/mol): -1871.7137649121
Atomization enthalpy at 298.15 K (kcal/mol): -1882.38267293
Atomization free energy at 298.15 K (kcal/mol): -1729.1600353461