Molecule SMILES: C1OC2CCC=CC12
Rotational constants A, B, C (GHz): 3.75829, 2.04835, 1.48486
Dipole moment mu (Debye): 1.6923
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 866.6744
Zero-point vibrational energy (Hartree): 0.156665
Internal energy at 0 K (Hartree): -347.799915
Internal energy at 298.15 K (Hartree): -347.793257
Enthalpy at 298.15 K (Hartree): -347.792313
Free energy at 298.15 K (Hartree): -347.830782
Heat capacity at 298.15 K (cal/mol K): 26.217
Atomization energy at 0 K (kcal/mol): -1760.289501818
Atomization energy at 298.15 K (kcal/mol): -1772.109888851
Atomization enthalpy at 298.15 K (kcal/mol): -1782.186428373
Atomization free energy at 298.15 K (kcal/mol): -1639.531042349