Molecule SMILES: COC12CCC1C2C
Rotational constants A, B, C (GHz): 2.97768, 1.79862, 1.44479
Dipole moment mu (Debye): 0.9689
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 979.3187
Zero-point vibrational energy (Hartree): 0.176426
Internal energy at 0 K (Hartree): -348.965986
Internal energy at 298.15 K (Hartree): -348.957538
Enthalpy at 298.15 K (Hartree): -348.956593
Free energy at 298.15 K (Hartree): -348.998667
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1864.157929043
Atomization energy at 298.15 K (kcal/mol): -1876.632180454
Atomization enthalpy at 298.15 K (kcal/mol): -1887.894084477
Atomization free energy at 298.15 K (kcal/mol): -1731.166809128