Molecule SMILES: CCC1C2CCC=CC12
Rotational constants A, B, C (GHz): 2.75541, 1.21266, 1.10008
Dipole moment mu (Debye): 0.2823
Isotropic polarizability alpha (Bohr^3): 90.91
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1272.4542
Zero-point vibrational energy (Hartree): 0.207989
Internal energy at 0 K (Hartree): -351.162948
Internal energy at 298.15 K (Hartree): -351.154188
Enthalpy at 298.15 K (Hartree): -351.153244
Free energy at 298.15 K (Hartree): -351.196508
Heat capacity at 298.15 K (cal/mol K): 34.322
Atomization energy at 0 K (kcal/mol): -2220.238538602
Atomization energy at 298.15 K (kcal/mol): -2235.1839204551
Atomization enthalpy at 298.15 K (kcal/mol): -2248.224812493
Atomization free energy at 298.15 K (kcal/mol): -2065.5569425931