Molecule SMILES: OC12CCC1CC=C2
Rotational constants A, B, C (GHz): 2.91198, 2.36439, 1.77329
Dipole moment mu (Debye): 1.5395
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 819.8875
Zero-point vibrational energy (Hartree): 0.155223
Internal energy at 0 K (Hartree): -347.807877
Internal energy at 298.15 K (Hartree): -347.800927
Enthalpy at 298.15 K (Hartree): -347.799983
Free energy at 298.15 K (Hartree): -347.83858
Heat capacity at 298.15 K (cal/mol K): 28.162
Atomization energy at 0 K (kcal/mol): -1765.2857284761
Atomization energy at 298.15 K (kcal/mol): -1776.922882881
Atomization enthalpy at 298.15 K (kcal/mol): -1786.999422403
Atomization free energy at 298.15 K (kcal/mol): -1644.424357531