Molecule SMILES: C1CC=CCC2(C1)CC2
Rotational constants A, B, C (GHz): 2.66552, 1.41935, 1.09381
Dipole moment mu (Debye): 0.248
Isotropic polarizability alpha (Bohr^3): 90.52
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1210.0593
Zero-point vibrational energy (Hartree): 0.208191
Internal energy at 0 K (Hartree): -351.158885
Internal energy at 298.15 K (Hartree): -351.150459
Enthalpy at 298.15 K (Hartree): -351.149515
Free energy at 298.15 K (Hartree): -351.191751
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -2217.688969535
Atomization energy at 298.15 K (kcal/mol): -2232.8439393941
Atomization enthalpy at 298.15 K (kcal/mol): -2245.884831432
Atomization free energy at 298.15 K (kcal/mol): -2062.5718822801