Molecule SMILES: C1CC11C=CC2CC12
Rotational constants A, B, C (GHz): 4.02565, 1.97528, 1.61463
Dipole moment mu (Debye): 0.2394
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 850.1139
Zero-point vibrational energy (Hartree): 0.155635
Internal energy at 0 K (Hartree): -310.652374
Internal energy at 298.15 K (Hartree): -310.645811
Enthalpy at 298.15 K (Hartree): -310.644866
Free energy at 298.15 K (Hartree): -310.682678
Heat capacity at 298.15 K (cal/mol K): 27.238
Atomization energy at 0 K (kcal/mol): -1804.382049212
Atomization energy at 298.15 K (kcal/mol): -1816.262677109
Atomization enthalpy at 298.15 K (kcal/mol): -1826.338589122
Atomization free energy at 298.15 K (kcal/mol): -1683.5263258481