Molecule SMILES: OC1CC2CC3C2CC13
Rotational constants A, B, C (GHz): 2.55446, 1.85611, 1.65071
Dipole moment mu (Debye): 1.3321
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 948.9722
Zero-point vibrational energy (Hartree): 0.186193
Internal energy at 0 K (Hartree): -387.069358
Internal energy at 298.15 K (Hartree): -387.062363
Enthalpy at 298.15 K (Hartree): -387.061419
Free energy at 298.15 K (Hartree): -387.100134
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -2025.1767384431
Atomization energy at 298.15 K (kcal/mol): -2039.451940684
Atomization enthalpy at 298.15 K (kcal/mol): -2051.306840712
Atomization free energy at 298.15 K (kcal/mol): -1881.8630954781