Molecule SMILES: OC1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.84558, 2.21909, 1.93533
Dipole moment mu (Debye): 1.7821
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 810.5962
Zero-point vibrational energy (Hartree): 0.155909
Internal energy at 0 K (Hartree): -347.800146
Internal energy at 298.15 K (Hartree): -347.793101
Enthalpy at 298.15 K (Hartree): -347.792157
Free energy at 298.15 K (Hartree): -347.831065
Heat capacity at 298.15 K (cal/mol K): 28.038
Atomization energy at 0 K (kcal/mol): -1760.434456397
Atomization energy at 298.15 K (kcal/mol): -1772.011997447
Atomization enthalpy at 298.15 K (kcal/mol): -1782.0885369689
Atomization free energy at 298.15 K (kcal/mol): -1639.708627396