Molecule SMILES: CC12CCC(C=C1)C=C2
Rotational constants A, B, C (GHz): 2.68652, 1.68407, 1.6775
Dipole moment mu (Debye): 0.3212
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 980.8726
Zero-point vibrational energy (Hartree): 0.185241
Internal energy at 0 K (Hartree): -349.975959
Internal energy at 298.15 K (Hartree): -349.968548
Enthalpy at 298.15 K (Hartree): -349.967604
Free energy at 298.15 K (Hartree): -350.006934
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -2103.243878115
Atomization energy at 298.15 K (kcal/mol): -2117.2586641211
Atomization enthalpy at 298.15 K (kcal/mol): -2129.113564149
Atomization free energy at 298.15 K (kcal/mol): -1960.3111331131