Molecule SMILES: CC12CCC(C)(C1)C=C2
Rotational constants A, B, C (GHz): 2.97711, 1.44084, 1.34982
Dipole moment mu (Debye): 0.1845
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1114.8791
Zero-point vibrational energy (Hartree): 0.207135
Internal energy at 0 K (Hartree): -351.181677
Internal energy at 298.15 K (Hartree): -351.173307
Enthalpy at 298.15 K (Hartree): -351.172363
Free energy at 298.15 K (Hartree): -351.213569
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -2231.991154663
Atomization energy at 298.15 K (kcal/mol): -2247.1812650261
Atomization enthalpy at 298.15 K (kcal/mol): -2260.222157064
Atomization free energy at 298.15 K (kcal/mol): -2076.2628736421