Molecule SMILES: C1CC23OC1C2CC=C3
Rotational constants A, B, C (GHz): 3.23662, 1.67484, 1.58608
Dipole moment mu (Debye): 1.9673
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 933.4431
Zero-point vibrational energy (Hartree): 0.162369
Internal energy at 0 K (Hartree): -385.838216
Internal energy at 298.15 K (Hartree): -385.831738
Enthalpy at 298.15 K (Hartree): -385.830794
Free energy at 298.15 K (Hartree): -385.868592
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1880.475673079
Atomization energy at 298.15 K (kcal/mol): -1893.298191985
Atomization enthalpy at 298.15 K (kcal/mol): -1903.967100003
Atomization free energy at 298.15 K (kcal/mol): -1750.281988286