Molecule SMILES: C1CC2C1C1CCC=C21
Rotational constants A, B, C (GHz): 3.30743, 1.47784, 1.30338
Dipole moment mu (Debye): 0.3909
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1069.8776
Zero-point vibrational energy (Hartree): 0.185319
Internal energy at 0 K (Hartree): -349.922315
Internal energy at 298.15 K (Hartree): -349.915039
Enthalpy at 298.15 K (Hartree): -349.914095
Free energy at 298.15 K (Hartree): -349.953924
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -2069.5817853191
Atomization energy at 298.15 K (kcal/mol): -2083.6812850401
Atomization enthalpy at 298.15 K (kcal/mol): -2095.536185068
Atomization free energy at 298.15 K (kcal/mol): -1927.046881023