Molecule SMILES: C1CC2C3OC2C2C1C32
Rotational constants A, B, C (GHz): 3.06757, 2.02074, 1.61883
Dipole moment mu (Debye): 1.9642
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 885.1299
Zero-point vibrational energy (Hartree): 0.164029
Internal energy at 0 K (Hartree): -385.859522
Internal energy at 298.15 K (Hartree): -385.853379
Enthalpy at 298.15 K (Hartree): -385.852435
Free energy at 298.15 K (Hartree): -385.890044
Heat capacity at 298.15 K (cal/mol K): 26.328
Atomization energy at 0 K (kcal/mol): -1893.8453798331
Atomization energy at 298.15 K (kcal/mol): -1906.8781142541
Atomization enthalpy at 298.15 K (kcal/mol): -1917.547022272
Atomization free energy at 298.15 K (kcal/mol): -1763.743311354