Molecule SMILES: C1CC2C3CC=CC2C13
Rotational constants A, B, C (GHz): 3.55983, 1.55916, 1.42637
Dipole moment mu (Debye): 0.2093
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1006.5701
Zero-point vibrational energy (Hartree): 0.187407
Internal energy at 0 K (Hartree): -349.963645
Internal energy at 298.15 K (Hartree): -349.957065
Enthalpy at 298.15 K (Hartree): -349.956121
Free energy at 298.15 K (Hartree): -349.994085
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -2095.516732289
Atomization energy at 298.15 K (kcal/mol): -2110.0529782741
Atomization enthalpy at 298.15 K (kcal/mol): -2121.907878302
Atomization free energy at 298.15 K (kcal/mol): -1952.248269972