Molecule SMILES: CC1C2C3C1OCC23C
Rotational constants A, B, C (GHz): 2.8958, 1.56943, 1.21915
Dipole moment mu (Debye): 1.6497
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1106.3297
Zero-point vibrational energy (Hartree): 0.183425
Internal energy at 0 K (Hartree): -387.071462
Internal energy at 298.15 K (Hartree): -387.063382
Enthalpy at 298.15 K (Hartree): -387.062438
Free energy at 298.15 K (Hartree): -387.103474
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -2026.497017379
Atomization energy at 298.15 K (kcal/mol): -2040.0913723551
Atomization enthalpy at 298.15 K (kcal/mol): -2051.946272383
Atomization free energy at 298.15 K (kcal/mol): -1883.9589755381