Molecule SMILES: C1C2C1C1CC1C1CC21
Rotational constants A, B, C (GHz): 2.21392, 2.21347, 1.43006
Dipole moment mu (Debye): 0.4122
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 989.5322
Zero-point vibrational energy (Hartree): 0.186474
Internal energy at 0 K (Hartree): -349.921264
Internal energy at 298.15 K (Hartree): -349.914363
Enthalpy at 298.15 K (Hartree): -349.913419
Free energy at 298.15 K (Hartree): -349.951989
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -2068.9222733601
Atomization energy at 298.15 K (kcal/mol): -2083.2570889561
Atomization enthalpy at 298.15 K (kcal/mol): -2095.111988984
Atomization free energy at 298.15 K (kcal/mol): -1925.8326511081