Molecule SMILES: CC1CC2CCC1C=C2
Rotational constants A, B, C (GHz): 2.45757, 1.61087, 1.58957
Dipole moment mu (Debye): 0.1132
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1045.4163
Zero-point vibrational energy (Hartree): 0.210091
Internal energy at 0 K (Hartree): -351.185957
Internal energy at 298.15 K (Hartree): -351.178233
Enthalpy at 298.15 K (Hartree): -351.177289
Free energy at 298.15 K (Hartree): -351.217665
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -2234.676893183
Atomization energy at 298.15 K (kcal/mol): -2250.2723743601
Atomization enthalpy at 298.15 K (kcal/mol): -2263.313266398
Atomization free energy at 298.15 K (kcal/mol): -2078.8331505061