Molecule SMILES: C1C2CC1C1C=CCC21
Rotational constants A, B, C (GHz): 3.33522, 1.6699, 1.46145
Dipole moment mu (Debye): 0.1004
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 980.9572
Zero-point vibrational energy (Hartree): 0.18735
Internal energy at 0 K (Hartree): -349.960048
Internal energy at 298.15 K (Hartree): -349.953549
Enthalpy at 298.15 K (Hartree): -349.952604
Free energy at 298.15 K (Hartree): -349.990529
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -2093.259582416
Atomization energy at 298.15 K (kcal/mol): -2107.8466566301
Atomization enthalpy at 298.15 K (kcal/mol): -2119.700929149
Atomization free energy at 298.15 K (kcal/mol): -1950.016847968